methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate

C15H21ClN2O3 — CID 3840531

IUPACmethyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)NCc1ccccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-10(2)8-13(14(19)21-3)18-15(20)17-9-11-6-4-5-7-12(11)16/h4-7,10,13H,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyVJEJHXOUKSPTFM-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.73
Rot. Bonds6

About methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate

methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate (PubChem CID 3840531) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
PubChem CID3840531
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)NCc1ccccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-10(2)8-13(14(19)21-3)18-15(20)17-9-11-6-4-5-7-12(11)16/h4-7,10,13H,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyVJEJHXOUKSPTFM-UHFFFAOYSA-N
XLogP2.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea
CID 58917814
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-N,4-dimethylpentanamide
CID 94178980
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]-4-methylpentanoate
CID 51162400
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl (2R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoate
CID 7640872
2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 61182988
methyl 4-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoate
CID 3806589
N-hydroxy-4-methyl-2-(naphthalen-1-ylmethylcarbamoylamino)pentanamide
CID 72662220
methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 2005630

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate (CID 3840531) is methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)NCc1ccccc1Cl.
What is the InChIKey of methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate?
The InChIKey is VJEJHXOUKSPTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(2)8-13(14(19)21-3)18-15(20)17-9-11-6-4-5-7-12(11)16/h4-7,10,13H,8-9H2,1-3H3,(H2,17,18,20).
What are the key properties of methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate?
methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate has a molecular weight of 312.80 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 3840531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).