(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid

C13H17N3O5 — CID 107566011

IUPAC(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-3-4-10(12(17)18)15-13(19)14-9-6-5-8(2)11(7-9)16(20)21/h5-7,10H,3-4H2,1-2H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyNBLXFJPHMHWRIU-JTQLQIEISA-N
MW295.30 g/mol
LogP2.28
Rot. Bonds6

About (2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid

(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid (PubChem CID 107566011) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
PubChem CID107566011
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-3-4-10(12(17)18)15-13(19)14-9-6-5-8(2)11(7-9)16(20)21/h5-7,10H,3-4H2,1-2H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyNBLXFJPHMHWRIU-JTQLQIEISA-N
XLogP2.28
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.28
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

(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 81085695
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
CID 111452549
2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid
CID 65055608
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
(2R)-2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 107576251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid (CID 107566011) is (2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid?
The InChIKey is NBLXFJPHMHWRIU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-4-10(12(17)18)15-13(19)14-9-6-5-8(2)11(7-9)16(20)21/h5-7,10H,3-4H2,1-2H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107566011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).