(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid

C10H10F2N2O4 — CID 61182472

IUPAC(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1cc(F)ccc1F)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H10F2N2O4/c11-5-1-2-6(12)7(3-5)13-10(18)14-8(4-15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyCDQJAERURQUSHY-QMMMGPOBSA-N
MW260.20 g/mol
LogP0.53
Rot. Bonds4

About (2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 61182472) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is (2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID61182472
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Name(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1cc(F)ccc1F)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H10F2N2O4/c11-5-1-2-6(12)7(3-5)13-10(18)14-8(4-15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyCDQJAERURQUSHY-QMMMGPOBSA-N
XLogP0.53
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757769
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 102854365
1-(2,5-difluorophenyl)-3-pentan-3-ylurea
CID 47132779
(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107628559
(2S)-2-[(4-fluoro-3-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62813429
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230
(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 107642413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid (CID 61182472) is (2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid is O=C(Nc1cc(F)ccc1F)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is CDQJAERURQUSHY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c11-5-1-2-6(12)7(3-5)13-10(18)14-8(4-15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,13,14,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 260.20 g/mol, XLogP of 0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61182472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).