(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide

C19H29ClN4O4 — CID 134219603

IUPAC(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide
SMILESCCC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)C(CCN)c1ccccc1Cl)C(C)O
InChIInChI=1S/C19H29ClN4O4/c1-3-16(26)15(10-22)23-19(28)17(11(2)25)24-18(27)13(8-9-21)12-6-4-5-7-14(12)20/h4-7,11,13,15,17,25H,3,8-10,21-22H2,1-2H3,(H,23,28)(H,24,27)/t11?,13?,15-,17-/m0/s1
InChIKeyKSJVQSVRPNAYAQ-RKEUWXTNSA-N
MW412.92 g/mol
LogP0.06
Rot. Bonds11

About (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide

(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide (PubChem CID 134219603) has the molecular formula C19H29ClN4O4 and a molecular weight of 412.92 g/mol. Its IUPAC name is (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide
PubChem CID134219603
Molecular FormulaC19H29ClN4O4
Molecular Weight412.92 g/mol
Exact Mass412.19
IUPAC Name(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide
SMILESCCC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)C(CCN)c1ccccc1Cl)C(C)O
InChIInChI=1S/C19H29ClN4O4/c1-3-16(26)15(10-22)23-19(28)17(11(2)25)24-18(27)13(8-9-21)12-6-4-5-7-14(12)20/h4-7,11,13,15,17,25H,3,8-10,21-22H2,1-2H3,(H,23,28)(H,24,27)/t11?,13?,15-,17-/m0/s1
InChIKeyKSJVQSVRPNAYAQ-RKEUWXTNSA-N
XLogP0.06
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 134219531
(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide
CID 134219614
2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide
CID 71164756
(2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide
CID 134219529
4-amino-2-(2-chlorophenyl)-N,N-diethylbutanamide
CID 112517449
(2R)-2-[(4-amino-2-methylbutanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315289
(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 139469331
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315159
2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
CID 126693578
1-(2-chlorophenyl)-1-methoxybutan-2-one
CID 83226542
4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid
CID 112517517
(2S)-2-amino-N-[1-(2-chlorophenyl)ethyl]-3-methylpentanamide
CID 61258252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide?
The IUPAC name of (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide (CID 134219603) is (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide.
What is the SMILES notation for (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide?
The canonical SMILES for (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide is CCC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)C(CCN)c1ccccc1Cl)C(C)O.
What is the InChIKey of (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide?
The InChIKey is KSJVQSVRPNAYAQ-RKEUWXTNSA-N. The full InChI is InChI=1S/C19H29ClN4O4/c1-3-16(26)15(10-22)23-19(28)17(11(2)25)24-18(27)13(8-9-21)12-6-4-5-7-14(12)20/h4-7,11,13,15,17,25H,3,8-10,21-22H2,1-2H3,(H,23,28)(H,24,27)/t11?,13?,15-,17-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide?
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide has a molecular weight of 412.92 g/mol, XLogP of 0.06, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 134219603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).