(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid

C11H11Cl2FN2O4 — CID 107829586

IUPAC(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1cc(Cl)c(F)c(Cl)c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H11Cl2FN2O4/c12-6-3-5(4-7(13)9(6)14)15-11(20)16-8(1-2-17)10(18)19/h3-4,8,17H,1-2H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyDRXIPSSOISFSRY-QMMMGPOBSA-N
MW325.12 g/mol
LogP2.09
Rot. Bonds5

About (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid

(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107829586) has the molecular formula C11H11Cl2FN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107829586
Molecular FormulaC11H11Cl2FN2O4
Molecular Weight325.12 g/mol
Exact Mass324.01
IUPAC Name(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1cc(Cl)c(F)c(Cl)c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H11Cl2FN2O4/c12-6-3-5(4-7(13)9(6)14)15-11(20)16-8(1-2-17)10(18)19/h3-4,8,17H,1-2H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyDRXIPSSOISFSRY-QMMMGPOBSA-N
XLogP2.09
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107576465
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825780
(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829616
(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829546
(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566862
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107829586) is (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid is O=C(Nc1cc(Cl)c(F)c(Cl)c1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is DRXIPSSOISFSRY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11Cl2FN2O4/c12-6-3-5(4-7(13)9(6)14)15-11(20)16-8(1-2-17)10(18)19/h3-4,8,17H,1-2H2,(H,18,19)(H2,15,16,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 325.12 g/mol, XLogP of 2.09, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107829586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).