benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

C20H22ClNO3 — CID 7351613

IUPACbenzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22ClNO3/c1-14(2)12-18(20(24)25-13-15-6-4-3-5-7-15)22-19(23)16-8-10-17(21)11-9-16/h3-11,14,18H,12-13H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyGFLZGSCEFSIXAR-SFHVURJKSA-N
MW359.85 g/mol
LogP4.23
Rot. Bonds7

About benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (PubChem CID 7351613) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
PubChem CID7351613
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Namebenzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22ClNO3/c1-14(2)12-18(20(24)25-13-15-6-4-3-5-7-15)22-19(23)16-8-10-17(21)11-9-16/h3-11,14,18H,12-13H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyGFLZGSCEFSIXAR-SFHVURJKSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-3-pyridinyl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 43049522
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351617
4-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 55334565
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 46821284
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
(2-acetamido-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2128639
3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55355112
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648864

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (CID 7351613) is benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The InChIKey is GFLZGSCEFSIXAR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-14(2)12-18(20(24)25-13-15-6-4-3-5-7-15)22-19(23)16-8-10-17(21)11-9-16/h3-11,14,18H,12-13H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate has a molecular weight of 359.85 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 7351613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).