(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid

C19H28N4O6 — CID 11281255

IUPAC(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
SMILESCC(C)C[C@H](N)C(=O)NCCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C19H28N4O6/c1-12(2)11-15(20)18(25)21-10-4-3-5-16(19(26)27)22-17(24)13-6-8-14(9-7-13)23(28)29/h6-9,12,15-16H,3-5,10-11,20H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1
InChIKeyWQRXROPUBYLEDV-JKSUJKDBSA-N
MW408.46 g/mol
LogP1.44
Rot. Bonds12

About (2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid

(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid (PubChem CID 11281255) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
PubChem CID11281255
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
SMILESCC(C)C[C@H](N)C(=O)NCCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C19H28N4O6/c1-12(2)11-15(20)18(25)21-10-4-3-5-16(19(26)27)22-17(24)13-6-8-14(9-7-13)23(28)29/h6-9,12,15-16H,3-5,10-11,20H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1
InChIKeyWQRXROPUBYLEDV-JKSUJKDBSA-N
XLogP1.44
TPSA164.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11294073
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride
CID 77326585
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 7109452
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
CID 11678417
2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid
CID 175124076
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid
CID 46834486

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid?
The IUPAC name of (2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid (CID 11281255) is (2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid is CC(C)C[C@H](N)C(=O)NCCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid?
The InChIKey is WQRXROPUBYLEDV-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-12(2)11-15(20)18(25)21-10-4-3-5-16(19(26)27)22-17(24)13-6-8-14(9-7-13)23(28)29/h6-9,12,15-16H,3-5,10-11,20H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1.
What are the key properties of (2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid?
(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid has a molecular weight of 408.46 g/mol, XLogP of 1.44, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 11281255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).