2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid

C29H41N3O5 — CID 118293210

IUPAC2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)NC(Cc1ccccc1)(C(=O)O)C(C)C
InChIInChI=1S/C29H41N3O5/c1-5-20(4)26(31-25(34)17-24(33)23(30)16-21-12-8-6-9-13-21)27(35)32-29(19(2)3,28(36)37)18-22-14-10-7-11-15-22/h6-15,19-20,23-24,26,33H,5,16-18,30H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t20-,23-,24-,26-,29?/m0/s1
InChIKeyHOUXUZOWILHBLA-FAQFCPPTSA-N
MW511.66 g/mol
LogP2.68
Rot. Bonds14

About 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid

2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid (PubChem CID 118293210) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid
PubChem CID118293210
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Name2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)NC(Cc1ccccc1)(C(=O)O)C(C)C
InChIInChI=1S/C29H41N3O5/c1-5-20(4)26(31-25(34)17-24(33)23(30)16-21-12-8-6-9-13-21)27(35)32-29(19(2)3,28(36)37)18-22-14-10-7-11-15-22/h6-15,19-20,23-24,26,33H,5,16-18,30H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t20-,23-,24-,26-,29?/m0/s1
InChIKeyHOUXUZOWILHBLA-FAQFCPPTSA-N
XLogP2.68
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 126689505
benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 123810124
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90070539
(2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid
CID 67912165
methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride
CID 159504165
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 72734523
methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 91460602
ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate
CID 101169016
(2S)-2-[[(2S,3S)-2-[[3-amino-4-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 122447454
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-(4-phenylbutanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 126714867

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid?
The IUPAC name of 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid (CID 118293210) is 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)NC(Cc1ccccc1)(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid?
The InChIKey is HOUXUZOWILHBLA-FAQFCPPTSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-5-20(4)26(31-25(34)17-24(33)23(30)16-21-12-8-6-9-13-21)27(35)32-29(19(2)3,28(36)37)18-22-14-10-7-11-15-22/h6-15,19-20,23-24,26,33H,5,16-18,30H2,1-4H3,(H,31,34)(H,32,35)(H,36,37)/t20-,23-,24-,26-,29?/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid?
2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid has a molecular weight of 511.66 g/mol, XLogP of 2.68, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid is sourced from PubChem (CID 118293210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).