(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid

C12H14ClN3O5 — CID 107566662

IUPAC(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClN3O5/c1-2-3-9(11(17)18)14-12(19)15-10-6-7(16(20)21)4-5-8(10)13/h4-6,9H,2-3H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyKPDIMZVUZROZAZ-VIFPVBQESA-N
MW315.71 g/mol
LogP2.62
Rot. Bonds6

About (2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid

(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid (PubChem CID 107566662) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
PubChem CID107566662
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClN3O5/c1-2-3-9(11(17)18)14-12(19)15-10-6-7(16(20)21)4-5-8(10)13/h4-6,9H,2-3H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyKPDIMZVUZROZAZ-VIFPVBQESA-N
XLogP2.62
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.62
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-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
(2R)-2-[(2-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757769
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid (CID 107566662) is (2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid?
The InChIKey is KPDIMZVUZROZAZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClN3O5/c1-2-3-9(11(17)18)14-12(19)15-10-6-7(16(20)21)4-5-8(10)13/h4-6,9H,2-3H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid has a molecular weight of 315.71 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107566662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).