(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid

C15H21ClN2O3 — CID 664939

IUPAC(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-10(2)9-13(14(19)20)18-15(21)17-8-7-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyCKTWWCCHTMFFLU-ZDUSSCGKSA-N
MW312.80 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid

(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 664939) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid
PubChem CID664939
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-10(2)9-13(14(19)20)18-15(21)17-8-7-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyCKTWWCCHTMFFLU-ZDUSSCGKSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

NTSR-H4 inhibitor, 1
CID 663491
(R)-2-[3-(4-Chloro-benzyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 2013034
(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 2117006
(2S,3S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylpentanamide
CID 7905842
(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
N-Phenylacetyl-p-chlorophenylalanine, DL-
CID 41410
3-(Carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 3783103
N-Boc-4-chloro-D-phenylalanine
CID 7018791
(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 (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid (CID 664939) is (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is CKTWWCCHTMFFLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(2)9-13(14(19)20)18-15(21)17-8-7-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid?
(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 312.80 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 664939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).