methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate

C14H19ClN2O3 — CID 938943

IUPACmethyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1cc(Cl)ccc1C)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-8(2)12(13(18)20-4)17-14(19)16-11-7-10(15)6-5-9(11)3/h5-8,12H,1-4H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyCOKVOTQUIIYYDY-LBPRGKRZSA-N
MW298.77 g/mol
LogP2.97
Rot. Bonds4

About methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate (PubChem CID 938943) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate
PubChem CID938943
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1cc(Cl)ccc1C)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-8(2)12(13(18)20-4)17-14(19)16-11-7-10(15)6-5-9(11)3/h5-8,12H,1-4H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyCOKVOTQUIIYYDY-LBPRGKRZSA-N
XLogP2.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 939456
(R)-2-[3-(4-Chloro-benzyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 2013034
(S)-2-(3-m-Tolyl-ureido)-propionic acid methyl ester
CID 942396
3-(5-Chloro-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 340904
(S)-2-(3-(3-chlorophenyl)ureido)-4-methylpentanoic acid
CID 664506
(S)-2-[3-(2-Ethyl-phenyl)-ureido]-3-methyl-butyric acid
CID 939654
(2S,3R)-methyl 2-(3-(4-chlorobenzyl)ureido)-3-methylpentanoate
CID 664403
(S)-2-[3-(5-Chloro-2-methyl-phenyl)-ureido]-propionic acid methyl ester
CID 942467
ethyl 2-{[N-(3-chloro-2-methylphenyl)carbamoyl]amino}acetate
CID 2206953
(S)-methyl 2-(3-(2-ethylphenyl)ureido)propanoate
CID 5389773
(S)-2-[3-(3-Chloro-phenyl)-ureido]-3-methyl-pentanoic acid
CID 9551665
(S)-2-(3-(3-chloro-4-fluorophenyl)ureido)-4-methylpentanoic acid
CID 946844

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate (CID 938943) is methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Nc1cc(Cl)ccc1C)C(C)C.
What is the InChIKey of methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate?
The InChIKey is COKVOTQUIIYYDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(2)12(13(18)20-4)17-14(19)16-11-7-10(15)6-5-9(11)3/h5-8,12H,1-4H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoate has a molecular weight of 298.77 g/mol, XLogP of 2.97, 4 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]-3-methylbutanoate is sourced from PubChem (CID 938943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).