[3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate

C25H31N3O5 — CID 139763880

IUPAC[3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C25H31N3O5/c1-17(2)13-22(28-23(30)21(26)14-18-9-5-3-6-10-18)24(31)27-15-20(29)16-33-25(32)19-11-7-4-8-12-19/h3-12,17,21-22H,13-16,26H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-/m0/s1
InChIKeyZKBDXCNACWJVCZ-VXKWHMMOSA-N
MW453.54 g/mol
LogP1.63
Rot. Bonds12

About [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate

[3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate (PubChem CID 139763880) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate.

Molecular Properties

Compound Name[3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate
PubChem CID139763880
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name[3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C25H31N3O5/c1-17(2)13-22(28-23(30)21(26)14-18-9-5-3-6-10-18)24(31)27-15-20(29)16-33-25(32)19-11-7-4-8-12-19/h3-12,17,21-22H,13-16,26H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-/m0/s1
InChIKeyZKBDXCNACWJVCZ-VXKWHMMOSA-N
XLogP1.63
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate with MolForge

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Related Compounds

[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-oxobutyl] benzoate
CID 139763882
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18299804
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18258741
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 175150702
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18223244

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate?
The IUPAC name of [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate (CID 139763880) is [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate.
What is the SMILES notation for [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate?
The canonical SMILES for [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1ccccc1.
What is the InChIKey of [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate?
The InChIKey is ZKBDXCNACWJVCZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17(2)13-22(28-23(30)21(26)14-18-9-5-3-6-10-18)24(31)27-15-20(29)16-33-25(32)19-11-7-4-8-12-19/h3-12,17,21-22H,13-16,26H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-/m0/s1.
What are the key properties of [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate?
[3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate has a molecular weight of 453.54 g/mol, XLogP of 1.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate is sourced from PubChem (CID 139763880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).