methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate

C15H21ClN2O4 — CID 944223

IUPACmethyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H21ClN2O4/c1-9(2)7-12(14(19)22-4)18-15(20)17-10-5-6-13(21-3)11(16)8-10/h5-6,8-9,12H,7H2,1-4H3,(H2,17,18,20)/t12-/m0/s1
InChIKeyLCUAWMHPRGWZEY-LBPRGKRZSA-N
MW328.80 g/mol
LogP3.06
Rot. Bonds6

About methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate

methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate (PubChem CID 944223) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate
PubChem CID944223
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Namemethyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H21ClN2O4/c1-9(2)7-12(14(19)22-4)18-15(20)17-10-5-6-13(21-3)11(16)8-10/h5-6,8-9,12H,7H2,1-4H3,(H2,17,18,20)/t12-/m0/s1
InChIKeyLCUAWMHPRGWZEY-LBPRGKRZSA-N
XLogP3.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365
methyl (2R)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 51426599
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 47195717
9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 2426822
methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
CID 8551951
N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 42990228
(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 127038916
(2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-N,N,4-trimethylpentanamide
CID 51957415
N-(3-chloro-4-methoxyphenyl)-2-(phenylcarbamoylamino)propanamide
CID 51143820
1-(3-chloro-4-methoxyphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696466

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate (CID 944223) is methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate?
The InChIKey is LCUAWMHPRGWZEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-9(2)7-12(14(19)22-4)18-15(20)17-10-5-6-13(21-3)11(16)8-10/h5-6,8-9,12H,7H2,1-4H3,(H2,17,18,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate?
methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate has a molecular weight of 328.80 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 944223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).