(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid

C11H15N3O5 — CID 61143233

IUPAC(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-11(2,3)8(10(16)17)13-9(15)7-4-6(5-12-7)14(18)19/h4-5,8,12H,1-3H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyVPQKDANBNDPCCF-MRVPVSSYSA-N
MW269.26 g/mol
LogP1.15
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid

(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 61143233) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
PubChem CID61143233
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-11(2,3)8(10(16)17)13-9(15)7-4-6(5-12-7)14(18)19/h4-5,8,12H,1-3H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyVPQKDANBNDPCCF-MRVPVSSYSA-N
XLogP1.15
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61143092
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467839
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353042
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid
CID 65286241
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926545
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid (CID 61143233) is (2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid is CC(C)(C)[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is VPQKDANBNDPCCF-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-11(2,3)8(10(16)17)13-9(15)7-4-6(5-12-7)14(18)19/h4-5,8,12H,1-3H3,(H,13,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 61143233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).