(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride

C16H24ClN3O6 — CID 67929377

IUPAC(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
SMILESCC(C)C[C@H](NC(=O)C(O)C(N)Cc1ccc([N+](=O)[O-])cc1)C(=O)O.Cl
InChIInChI=1S/C16H23N3O6.ClH/c1-9(2)7-13(16(22)23)18-15(21)14(20)12(17)8-10-3-5-11(6-4-10)19(24)25;/h3-6,9,12-14,20H,7-8,17H2,1-2H3,(H,18,21)(H,22,23);1H/t12?,13-,14?;/m0./s1
InChIKeyCSTSIZFZZXWOTL-GGGYYQAESA-N
MW389.84 g/mol
LogP0.86
Rot. Bonds9

About (2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride

(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride (PubChem CID 67929377) has the molecular formula C16H24ClN3O6 and a molecular weight of 389.84 g/mol. Its IUPAC name is (2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
PubChem CID67929377
Molecular FormulaC16H24ClN3O6
Molecular Weight389.84 g/mol
Exact Mass389.14
IUPAC Name(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
SMILESCC(C)C[C@H](NC(=O)C(O)C(N)Cc1ccc([N+](=O)[O-])cc1)C(=O)O.Cl
InChIInChI=1S/C16H23N3O6.ClH/c1-9(2)7-13(16(22)23)18-15(21)14(20)12(17)8-10-3-5-11(6-4-10)19(24)25;/h3-6,9,12-14,20H,7-8,17H2,1-2H3,(H,18,21)(H,22,23);1H/t12?,13-,14?;/m0./s1
InChIKeyCSTSIZFZZXWOTL-GGGYYQAESA-N
XLogP0.86
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
CID 1270
(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid
CID 12819558
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
3-amino-N-chloro-2-hydroxy-4-(4-nitrophenyl)butanamide
CID 153324526
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 56661759
(2S)-2-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]-N-hydroxy-4-methylpentanamide
CID 44592734
4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate
CID 102185128
tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate
CID 56633865
iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 166849189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride (CID 67929377) is (2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride is CC(C)C[C@H](NC(=O)C(O)C(N)Cc1ccc([N+](=O)[O-])cc1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride?
The InChIKey is CSTSIZFZZXWOTL-GGGYYQAESA-N. The full InChI is InChI=1S/C16H23N3O6.ClH/c1-9(2)7-13(16(22)23)18-15(21)14(20)12(17)8-10-3-5-11(6-4-10)19(24)25;/h3-6,9,12-14,20H,7-8,17H2,1-2H3,(H,18,21)(H,22,23);1H/t12?,13-,14?;/m0./s1.
What are the key properties of (2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride?
(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride has a molecular weight of 389.84 g/mol, XLogP of 0.86, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 67929377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).