methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate

C13H17ClN2O3 — CID 946676

IUPACmethyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H17ClN2O3/c1-8(2)11(12(17)19-3)16-13(18)15-10-6-4-9(14)5-7-10/h4-8,11H,1-3H3,(H2,15,16,18)/t11-/m0/s1
InChIKeyYNZZQVXIXSSTBD-NSHDSACASA-N
MW284.74 g/mol
LogP2.66
Rot. Bonds4

About methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate (PubChem CID 946676) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
PubChem CID946676
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namemethyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H17ClN2O3/c1-8(2)11(12(17)19-3)16-13(18)15-10-6-4-9(14)5-7-10/h4-8,11H,1-3H3,(H2,15,16,18)/t11-/m0/s1
InChIKeyYNZZQVXIXSSTBD-NSHDSACASA-N
XLogP2.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
CID 4680673
methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
CID 2022302
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
methyl (2R,3S)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 7678082
methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 945899
1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea
CID 124872443
methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3702816

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate (CID 946676) is methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate?
The InChIKey is YNZZQVXIXSSTBD-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(2)11(12(17)19-3)16-13(18)15-10-6-4-9(14)5-7-10/h4-8,11H,1-3H3,(H2,15,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate has a molecular weight of 284.74 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 946676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).