(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

C15H20N4O6 — CID 120694578

IUPAC(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H20N4O6/c1-8(2)5-11(15(22)23)18-13(20)7-17-14(21)9-3-4-10(16)12(6-9)19(24)25/h3-4,6,8,11H,5,7,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t11-/m0/s1
InChIKeyFLNAWTYAODNWTN-NSHDSACASA-N
MW352.35 g/mol
LogP0.52
Rot. Bonds8

About (2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694578) has the molecular formula C15H20N4O6 and a molecular weight of 352.35 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694578
Molecular FormulaC15H20N4O6
Molecular Weight352.35 g/mol
Exact Mass352.14
IUPAC Name(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H20N4O6/c1-8(2)5-11(15(22)23)18-13(20)7-17-14(21)9-3-4-10(16)12(6-9)19(24)25/h3-4,6,8,11H,5,7,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t11-/m0/s1
InChIKeyFLNAWTYAODNWTN-NSHDSACASA-N
XLogP0.52
TPSA164.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694616
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
(2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695148
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695276
4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 46402417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120694578) is (2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is FLNAWTYAODNWTN-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4O6/c1-8(2)5-11(15(22)23)18-13(20)7-17-14(21)9-3-4-10(16)12(6-9)19(24)25/h3-4,6,8,11H,5,7,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 352.35 g/mol, XLogP of 0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).