(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

C16H21N3O7 — CID 120695276

IUPAC(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H21N3O7/c1-9(2)6-12(16(22)23)18-14(20)8-17-15(21)11-7-10(19(24)25)4-5-13(11)26-3/h4-5,7,9,12H,6,8H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t12-/m0/s1
InChIKeyPZCLJAFKYSHWMT-LBPRGKRZSA-N
MW367.36 g/mol
LogP0.95
Rot. Bonds9

About (2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695276) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695276
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Name(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H21N3O7/c1-9(2)6-12(16(22)23)18-14(20)8-17-15(21)11-7-10(19(24)25)4-5-13(11)26-3/h4-5,7,9,12H,6,8H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t12-/m0/s1
InChIKeyPZCLJAFKYSHWMT-LBPRGKRZSA-N
XLogP0.95
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.95
H-Bond Donors ≤ 53
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

(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
CID 61242378
N-(2-chloroprop-2-enyl)-2-methoxy-5-nitrobenzamide
CID 113238601
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694598
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694578
(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
CID 120694391
(2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695489
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120695276) is (2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is COc1ccc([N+](=O)[O-])cc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is PZCLJAFKYSHWMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O7/c1-9(2)6-12(16(22)23)18-14(20)8-17-15(21)11-7-10(19(24)25)4-5-13(11)26-3/h4-5,7,9,12H,6,8H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 367.36 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).