(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid

C11H12ClN3O6 — CID 107812019

IUPAC(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H12ClN3O6/c1-5(16)9(10(17)18)14-11(19)13-6-2-3-7(12)8(4-6)15(20)21/h2-5,9,16H,1H3,(H,17,18)(H2,13,14,19)/t5-,9+/m1/s1
InChIKeyUHPKFBZLMQHDOC-ANLVUFKYSA-N
MW317.69 g/mol
LogP1.20
Rot. Bonds5

About (2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 107812019) has the molecular formula C11H12ClN3O6 and a molecular weight of 317.69 g/mol. Its IUPAC name is (2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID107812019
Molecular FormulaC11H12ClN3O6
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H12ClN3O6/c1-5(16)9(10(17)18)14-11(19)13-6-2-3-7(12)8(4-6)15(20)21/h2-5,9,16H,1H3,(H,17,18)(H2,13,14,19)/t5-,9+/m1/s1
InChIKeyUHPKFBZLMQHDOC-ANLVUFKYSA-N
XLogP1.20
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473101
2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61181993
N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944695
1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111452733
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473100
1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875215
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 107812019) is (2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is UHPKFBZLMQHDOC-ANLVUFKYSA-N. The full InChI is InChI=1S/C11H12ClN3O6/c1-5(16)9(10(17)18)14-11(19)13-6-2-3-7(12)8(4-6)15(20)21/h2-5,9,16H,1H3,(H,17,18)(H2,13,14,19)/t5-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 317.69 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 107812019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).