[(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide

C75H108B6N12O24 — CID 167670596

About [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide

[(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide (PubChem CID 167670596) has the molecular formula C75H108B6N12O24 and a molecular weight of 1626.62 g/mol. Its IUPAC name is [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
• PubChem CID: 167670596
• Molecular Formula: C75H108B6N12O24
• Molecular Weight: 1626.62 g/mol
• Exact Mass: 1626.82
• IUPAC Name: [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
• SMILES: CC1(C)OB([C@H](CC(N)=O)NC(=O)CCCc2ccccc2)OC1(C)C.CCC(=O)N[C@H](CC(N)=O)B(O)O.CCCC(=O)N[C@H](CC(N)=O)B(O)O.NC(=O)C[C@@H](NC(=O)CCCc1ccccc1)B(O)O.NC(=O)C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)B(O)O.NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)B(O)O
• InChI: InChI=1S/C19H29BN2O4.C16H17BN2O4.C14H15BN2O4.C13H19BN2O4.C7H15BN2O4.C6H13BN2O4/c1-18(2)19(3,4)26-20(25-18)15(13-16(21)23)22-17(24)12-8-11-14-9-6-5-7-10-14;18-15(20)10-14(17(22)23)19-16(21)13-8-6-12(7-9-13)11-4-2-1-3-5-11;16-13(18)8-12(15(20)21)17-14(19)11-6-5-9-3-1-2-4-10(9)7-11;15-12(17)9-11(14(19)20)16-13(18)8-4-7-10-5-2-1-3-6-10;1-2-3-7(12)10-5(8(13)14)4-6(9)11;1-2-6(11)9-4(7(12)13)3-5(8)10/h5-7,9-10,15H,8,11-13H2,1-4H3,(H2,21,23)(H,22,24);1-9,14,22-23H,10H2,(H2,18,20)(H,19,21);1-7,12,20-21H,8H2,(H2,16,18)(H,17,19);1-3,5-6,11,19-20H,4,7-9H2,(H2,15,17)(H,16,18);5,13-14H,2-4H2,1H3,(H2,9,11)(H,10,12);4,12-13H,2-3H2,1H3,(H2,8,10)(H,9,11)/t15-;14-;12-;11-;5-;4-/m011111/s1
• InChIKey: UBASPSXODMCXMH-BCMWIGAJSA-N
• XLogP: -2.53
• TPSA: 653.90 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.62
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide?

The IUPAC name of [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide (CID 167670596) is [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide.

What is the SMILES notation for [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide?

The canonical SMILES for [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide is CC1(C)OB([C@H](CC(N)=O)NC(=O)CCCc2ccccc2)OC1(C)C.CCC(=O)N[C@H](CC(N)=O)B(O)O.CCCC(=O)N[C@H](CC(N)=O)B(O)O.NC(=O)C[C@@H](NC(=O)CCCc1ccccc1)B(O)O.NC(=O)C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)B(O)O.NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)B(O)O.

What is the InChIKey of [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide?

The InChIKey is UBASPSXODMCXMH-BCMWIGAJSA-N. The full InChI is InChI=1S/C19H29BN2O4.C16H17BN2O4.C14H15BN2O4.C13H19BN2O4.C7H15BN2O4.C6H13BN2O4/c1-18(2)19(3,4)26-20(25-18)15(13-16(21)23)22-17(24)12-8-11-14-9-6-5-7-10-14;18-15(20)10-14(17(22)23)19-16(21)13-8-6-12(7-9-13)11-4-2-1-3-5-11;16-13(18)8-12(15(20)21)17-14(19)11-6-5-9-3-1-2-4-10(9)7-11;15-12(17)9-11(14(19)20)16-13(18)8-4-7-10-5-2-1-3-6-10;1-2-3-7(12)10-5(8(13)14)4-6(9)11;1-2-6(11)9-4(7(12)13)3-5(8)10/h5-7,9-10,15H,8,11-13H2,1-4H3,(H2,21,23)(H,22,24);1-9,14,22-23H,10H2,(H2,18,20)(H,19,21);1-7,12,20-21H,8H2,(H2,16,18)(H,17,19);1-3,5-6,11,19-20H,4,7-9H2,(H2,15,17)(H,16,18);5,13-14H,2-4H2,1H3,(H2,9,11)(H,10,12);4,12-13H,2-3H2,1H3,(H2,8,10)(H,9,11)/t15-;14-;12-;11-;5-;4-/m011111/s1.

What are the key properties of [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide?

[(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide has a molecular weight of 1626.62 g/mol, XLogP of -2.53, 38 rotatable bonds, 22 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide is sourced from PubChem (CID 167670596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).