methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate

C14H19ClN2O3 — CID 664515

IUPACmethyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NCc1ccccc1Cl)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-9(2)12(13(18)20-3)17-14(19)16-8-10-6-4-5-7-11(10)15/h4-7,9,12H,8H2,1-3H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyBVWCQQPXERCORK-LBPRGKRZSA-N
MW298.77 g/mol
LogP2.34
Rot. Bonds5

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

methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate (PubChem CID 664515) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate
PubChem CID664515
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NCc1ccccc1Cl)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-9(2)12(13(18)20-3)17-14(19)16-8-10-6-4-5-7-11(10)15/h4-7,9,12H,8H2,1-3H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyBVWCQQPXERCORK-LBPRGKRZSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-2-(3-Benzyl-ureido)-propionic acid methyl ester
CID 5623626
NTSR-H4 inhibitor, 1
CID 663491
(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
CID 71584672
(R)-2-[3-(4-Chloro-benzyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 2013034
(S)-2-[3-(4-Chloro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682236
(2S,3R)-2-(3-(2-chlorobenzyl)ureido)-3-methylpentanoic acid
CID 663641
N-[(4-chlorobenzyl)carbamoyl]-L-leucine
CID 664526
methyl N-[(1-benzylpiperidin-4-yl)carbamoyl]-L-valinate
CID 664811
N-{[2-(4-chlorophenyl)ethyl]carbamoyl}-L-leucine
CID 664939
methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2290331
methyl (2S,3S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylpentanoate
CID 166629329
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate
CID 2112567

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate (CID 664515) is methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)NCc1ccccc1Cl)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate?
The InChIKey is BVWCQQPXERCORK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)12(13(18)20-3)17-14(19)16-8-10-6-4-5-7-11(10)15/h4-7,9,12H,8H2,1-3H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate has a molecular weight of 298.77 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 664515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).