(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid

C13H17N3O5 — CID 107144866

IUPAC(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-2-3-7-11(12(17)18)15-13(19)14-9-5-4-6-10(8-9)16(20)21/h4-6,8,11H,2-3,7H2,1H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyCALZUFNLANJHII-NSHDSACASA-N
MW295.30 g/mol
LogP2.36
Rot. Bonds7

About (2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid

(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid (PubChem CID 107144866) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
PubChem CID107144866
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-2-3-7-11(12(17)18)15-13(19)14-9-5-4-6-10(8-9)16(20)21/h4-6,8,11H,2-3,7H2,1H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyCALZUFNLANJHII-NSHDSACASA-N
XLogP2.36
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.36
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

4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
CID 43469991
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925
(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566011
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid (CID 107144866) is (2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid?
The InChIKey is CALZUFNLANJHII-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-3-7-11(12(17)18)15-13(19)14-9-5-4-6-10(8-9)16(20)21/h4-6,8,11H,2-3,7H2,1H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid?
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107144866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).