(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid

C11H13ClN2O5 — CID 114007392

IUPAC(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCOc1ccc(Cl)c(NC(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C11H13ClN2O5/c1-19-6-2-3-7(12)8(4-6)14-11(18)13-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyLIKIUDVXOPFFBT-VIFPVBQESA-N
MW288.69 g/mol
LogP0.92
Rot. Bonds5

About (2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 114007392) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is (2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID114007392
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Name(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCOc1ccc(Cl)c(NC(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C11H13ClN2O5/c1-19-6-2-3-7(12)8(4-6)14-11(18)13-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyLIKIUDVXOPFFBT-VIFPVBQESA-N
XLogP0.92
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66164907
1-(2-chloro-5-methoxyphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431527
(2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107837958
2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid
CID 66166112
(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840545
1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451488
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840288
3-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66164937
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219401
1-(2,5-dichlorophenyl)-3-(2-hydroxybutyl)urea
CID 113492767
2-[(2-chloro-4-methoxyphenyl)carbamoylamino]acetic acid
CID 82500241
(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840607

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 114007392) is (2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid is COc1ccc(Cl)c(NC(=O)NC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is LIKIUDVXOPFFBT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13ClN2O5/c1-19-6-2-3-7(12)8(4-6)14-11(18)13-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1.
What are the key properties of (2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 288.69 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 114007392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).