tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen

C32H56N4O8 — CID 158394457

About tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen

tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen (PubChem CID 158394457) has the molecular formula C32H56N4O8 and a molecular weight of 624.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen
• PubChem CID: 158394457
• Molecular Formula: C32H56N4O8
• Molecular Weight: 624.82 g/mol
• Exact Mass: 624.41
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.[H][H]
• InChI: InChI=1S/C20H30N2O5.C12H24N2O3.H2/c1-13(2)16(17(23)21-14(3)18(24)27-20(4,5)6)22-19(25)26-12-15-10-8-7-9-11-15;1-7(2)9(13)10(15)14-8(3)11(16)17-12(4,5)6;/h7-11,13-14,16H,12H2,1-6H3,(H,21,23)(H,22,25);7-9H,13H2,1-6H3,(H,14,15);1H/t14-,16-;8-,9-;/m00./s1
• InChIKey: GXJIDPDWLNSDOR-FQNBJABCSA-N
• XLogP: 3.85
• TPSA: 175.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.82
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen (CID 158394457) is tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.[H][H].

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen?

The InChIKey is GXJIDPDWLNSDOR-FQNBJABCSA-N. The full InChI is InChI=1S/C20H30N2O5.C12H24N2O3.H2/c1-13(2)16(17(23)21-14(3)18(24)27-20(4,5)6)22-19(25)26-12-15-10-8-7-9-11-15;1-7(2)9(13)10(15)14-8(3)11(16)17-12(4,5)6;/h7-11,13-14,16H,12H2,1-6H3,(H,21,23)(H,22,25);7-9H,13H2,1-6H3,(H,14,15);1H/t14-,16-;8-,9-;/m00./s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen?

tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen has a molecular weight of 624.82 g/mol, XLogP of 3.85, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen is sourced from PubChem (CID 158394457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).