(2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid

C11H12ClNO4 — CID 68917619

IUPAC(2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid
SMILESCC(=O)N[C@@H](c1ccccc1Cl)[C@@H](O)C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-6(14)13-9(10(15)11(16)17)7-4-2-3-5-8(7)12/h2-5,9-10,15H,1H3,(H,13,14)(H,16,17)/t9-,10+/m0/s1
InChIKeySYYFLKYZVWPQTL-VHSXEESVSA-N
MW257.67 g/mol
LogP0.96
Rot. Bonds4

About (2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid

(2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid (PubChem CID 68917619) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid
PubChem CID68917619
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid
SMILESCC(=O)N[C@@H](c1ccccc1Cl)[C@@H](O)C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-6(14)13-9(10(15)11(16)17)7-4-2-3-5-8(7)12/h2-5,9-10,15H,1H3,(H,13,14)(H,16,17)/t9-,10+/m0/s1
InChIKeySYYFLKYZVWPQTL-VHSXEESVSA-N
XLogP0.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 66658179
2-(2-chlorophenyl)-2-hydroxyacetic acid;copper
CID 174872808
(2S,3R)-2-(2-chlorophenyl)-3-hydroxybutanoic acid
CID 156875772
(2R)-2-(2-chlorophenyl)-2-(methylamino)acetic acid
CID 51886753
(2R)-2-(2-chlorophenyl)-2-methoxyacetic acid
CID 91331586
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
(2S)-2-acetamido-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 93238063
3-(2-chlorophenyl)-2-methylbutanoic acid
CID 81008605
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762376
1-(2-chlorophenyl)-1-fluoropropan-2-one
CID 105442385
[2-carbamoyloxy-1-(2-chlorophenyl)propyl]carbamic acid
CID 175407136
1-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-3-[(2R)-2-hydroxypropyl]urea
CID 99836525

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid?
The IUPAC name of (2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid (CID 68917619) is (2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid.
What is the SMILES notation for (2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid?
The canonical SMILES for (2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid is CC(=O)N[C@@H](c1ccccc1Cl)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid?
The InChIKey is SYYFLKYZVWPQTL-VHSXEESVSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-6(14)13-9(10(15)11(16)17)7-4-2-3-5-8(7)12/h2-5,9-10,15H,1H3,(H,13,14)(H,16,17)/t9-,10+/m0/s1.
What are the key properties of (2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid?
(2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid has a molecular weight of 257.67 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid is sourced from PubChem (CID 68917619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).