(2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid

C12H15ClN2O6 — CID 107837958

IUPAC(2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCOc1cc(OC)c(NC(=O)NC[C@H](O)C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O6/c1-20-9-4-10(21-2)7(3-6(9)13)15-12(19)14-5-8(16)11(17)18/h3-4,8,16H,5H2,1-2H3,(H,17,18)(H2,14,15,19)/t8-/m0/s1
InChIKeyKSCWCELGEYOUGI-QMMMGPOBSA-N
MW318.71 g/mol
LogP0.92
Rot. Bonds6

About (2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107837958) has the molecular formula C12H15ClN2O6 and a molecular weight of 318.71 g/mol. Its IUPAC name is (2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107837958
Molecular FormulaC12H15ClN2O6
Molecular Weight318.71 g/mol
Exact Mass318.06
IUPAC Name(2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCOc1cc(OC)c(NC(=O)NC[C@H](O)C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O6/c1-20-9-4-10(21-2)7(3-6(9)13)15-12(19)14-5-8(16)11(17)18/h3-4,8,16H,5H2,1-2H3,(H,17,18)(H2,14,15,19)/t8-/m0/s1
InChIKeyKSCWCELGEYOUGI-QMMMGPOBSA-N
XLogP0.92
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid
CID 66166112
3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66164907
(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007392
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701
1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
CID 166231091
1-(4-chloro-2,5-dimethoxyphenyl)-3-(methoxymethyl)urea
CID 110676079
3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167135
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181908
ethyl 3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]butanoate
CID 3289741
N-(5-chloro-2,4-dimethoxyphenyl)-2-(methylamino)propanamide
CID 62639099
2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]acetic acid
CID 82502059

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 107837958) is (2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid is COc1cc(OC)c(NC(=O)NC[C@H](O)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is KSCWCELGEYOUGI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClN2O6/c1-20-9-4-10(21-2)7(3-6(9)13)15-12(19)14-5-8(16)11(17)18/h3-4,8,16H,5H2,1-2H3,(H,17,18)(H2,14,15,19)/t8-/m0/s1.
What are the key properties of (2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 318.71 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107837958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).