methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate

C14H19ClN2O3 — CID 7645627

IUPACmethyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C14H19ClN2O3/c1-4-9(2)12(13(18)20-3)17-14(19)16-11-7-5-10(15)6-8-11/h5-9,12H,4H2,1-3H3,(H2,16,17,19)/t9-,12+/m0/s1
InChIKeyWZQZBHVSIQVKJE-JOYOIKCWSA-N
MW298.77 g/mol
LogP3.05
Rot. Bonds5

About methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate

methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate (PubChem CID 7645627) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
PubChem CID7645627
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C14H19ClN2O3/c1-4-9(2)12(13(18)20-3)17-14(19)16-11-7-5-10(15)6-8-11/h5-9,12H,4H2,1-3H3,(H2,16,17,19)/t9-,12+/m0/s1
InChIKeyWZQZBHVSIQVKJE-JOYOIKCWSA-N
XLogP3.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 945899
methyl (2R,3S)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 7678082
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166
methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate
CID 4906658
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 18200968
1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea
CID 124872443
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate (CID 7645627) is methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate?
The InChIKey is WZQZBHVSIQVKJE-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-9(2)12(13(18)20-3)17-14(19)16-11-7-5-10(15)6-8-11/h5-9,12H,4H2,1-3H3,(H2,16,17,19)/t9-,12+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate?
methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate has a molecular weight of 298.77 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate is sourced from PubChem (CID 7645627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).