(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid

C11H12FN3O6 — CID 107829546

IUPAC(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1cc(F)cc([N+](=O)[O-])c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H12FN3O6/c12-6-3-7(5-8(4-6)15(20)21)13-11(19)14-9(1-2-16)10(17)18/h3-5,9,16H,1-2H2,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyMEQXQOJOMWLUNJ-VIFPVBQESA-N
MW301.23 g/mol
LogP0.69
Rot. Bonds6

About (2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid

(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107829546) has the molecular formula C11H12FN3O6 and a molecular weight of 301.23 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107829546
Molecular FormulaC11H12FN3O6
Molecular Weight301.23 g/mol
Exact Mass301.07
IUPAC Name(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1cc(F)cc([N+](=O)[O-])c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H12FN3O6/c12-6-3-7(5-8(4-6)15(20)21)13-11(19)14-9(1-2-16)10(17)18/h3-5,9,16H,1-2H2,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyMEQXQOJOMWLUNJ-VIFPVBQESA-N
XLogP0.69
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 50.69
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

2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107335451
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107335440
2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107576465
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829586
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
N-(3-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 107335340
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107829546) is (2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid is O=C(Nc1cc(F)cc([N+](=O)[O-])c1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is MEQXQOJOMWLUNJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12FN3O6/c12-6-3-7(5-8(4-6)15(20)21)13-11(19)14-9(1-2-16)10(17)18/h3-5,9,16H,1-2H2,(H,17,18)(H2,13,14,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 301.23 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107829546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).