methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate

C12H15ClN2O3 — CID 942467

IUPACmethyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C12H15ClN2O3/c1-7-4-5-9(13)6-10(7)15-12(17)14-8(2)11(16)18-3/h4-6,8H,1-3H3,(H2,14,15,17)/t8-/m0/s1
InChIKeyIQAGCIHJUUHKMC-QMMMGPOBSA-N
MW270.72 g/mol
LogP2.33
Rot. Bonds3

About methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate

methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate (PubChem CID 942467) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate
PubChem CID942467
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Namemethyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C12H15ClN2O3/c1-7-4-5-9(13)6-10(7)15-12(17)14-8(2)11(16)18-3/h4-6,8H,1-3H3,(H2,14,15,17)/t8-/m0/s1
InChIKeyIQAGCIHJUUHKMC-QMMMGPOBSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 939456
3-(5-Chloro-2-methylphenyl)-1,1-dimethylurea
CID 551913
(S)-2-(3-m-Tolyl-ureido)-propionic acid methyl ester
CID 942396
3-(5-Chloro-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 340904
Ethyl [(5-chloro-2-methylphenyl)amino](oxo)acetate
CID 2268211
Urea, 1-(2-chloroethyl)-3-(5-chloro-o-tolyl)-
CID 293517
1-Benzyl-3-(5-chloro-2-methylphenyl)urea
CID 5069328
2-{[(3-Chlorophenyl)carbamoyl]amino}acetic acid
CID 303775
2-{[(3-Chlorophenyl)carbamoyl][(2-chlorophenyl)methyl]amino}propanoic acid
CID 23645822
(S)-2-(3-(3-chlorophenyl)ureido)-4-methylpentanoic acid
CID 664506
(S)-2-[3-(5-Chloro-2-methyl-phenyl)-ureido]-3-methyl-butyric acid methyl ester
CID 938943
ethyl 2-{[N-(3-chloro-2-methylphenyl)carbamoyl]amino}acetate
CID 2206953

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate (CID 942467) is methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate is COC(=O)[C@H](C)NC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate?
The InChIKey is IQAGCIHJUUHKMC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7-4-5-9(13)6-10(7)15-12(17)14-8(2)11(16)18-3/h4-6,8H,1-3H3,(H2,14,15,17)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate?
methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate has a molecular weight of 270.72 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 942467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).