methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate

C15H21ClN2O3 — CID 664403

IUPACmethyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C15H21ClN2O3/c1-4-10(2)13(14(19)21-3)18-15(20)17-9-11-5-7-12(16)8-6-11/h5-8,10,13H,4,9H2,1-3H3,(H2,17,18,20)/t10?,13-/m0/s1
InChIKeyRQJHLZUJSYUYFI-HQVZTVAUSA-N
MW312.80 g/mol
LogP2.73
Rot. Bonds6

About methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate

methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate (PubChem CID 664403) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate
PubChem CID664403
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C15H21ClN2O3/c1-4-10(2)13(14(19)21-3)18-15(20)17-9-11-5-7-12(16)8-6-11/h5-8,10,13H,4,9H2,1-3H3,(H2,17,18,20)/t10?,13-/m0/s1
InChIKeyRQJHLZUJSYUYFI-HQVZTVAUSA-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

(R)-2-(3-Benzyl-ureido)-propionic acid methyl ester
CID 5623626
NTSR-H4 inhibitor, 1
CID 663491
(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
(S)-2-(3-((S)-1-Carboxy-5-(4-chlorobenzylamino)pentyl)ureido)pentanedioic Acid
CID 24953092
(2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25160194
(2S,3S)-methyl 2-(1-(4-chlorophenyl)-2-isopropyl-2,7-diazaspiro[3.5]nonane-7-carboxamido)-3-methylpentanoate
CID 49862885
(2S,3S)-methyl 2-(1-(4-chlorophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamido)-3-methylpentanoate
CID 49862925
(2R,3R)-methyl 2-(1-(4-chlorophenyl)-2-methyl-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamido)-3-methylpentanoate
CID 49862926
rac-(2S,3S)-methyl 2-(1-(4-chlorophenyl)-2-cyclopropyl-2,7-diazaspiro[3.5]nonane-7-carboxamido)-3-methylpentanoate
CID 49863312
(2S,3R)-2-(3-(2-chlorobenzyl)ureido)-3-methylpentanoic acid
CID 663641
2-(3-Benzyl-ureido)-3-methyl-pentanoic acid
CID 663644

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate (CID 664403) is methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate is CCC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate?
The InChIKey is RQJHLZUJSYUYFI-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-10(2)13(14(19)21-3)18-15(20)17-9-11-5-7-12(16)8-6-11/h5-8,10,13H,4,9H2,1-3H3,(H2,17,18,20)/t10?,13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate?
methyl (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-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 (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylpentanoate is sourced from PubChem (CID 664403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).