(2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride

C14H20Cl2N2O3 — CID 166748763

IUPAC(2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride
SMILESCNC(=O)CC[C@H](NCCc1cccc(Cl)c1)C(=O)O.Cl
InChIInChI=1S/C14H19ClN2O3.ClH/c1-16-13(18)6-5-12(14(19)20)17-8-7-10-3-2-4-11(15)9-10;/h2-4,9,12,17H,5-8H2,1H3,(H,16,18)(H,19,20);1H/t12-;/m0./s1
InChIKeyVBORMJHHKSYSSA-YDALLXLXSA-N
MW335.23 g/mol
LogP1.87
Rot. Bonds8

About (2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride

(2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride (PubChem CID 166748763) has the molecular formula C14H20Cl2N2O3 and a molecular weight of 335.23 g/mol. Its IUPAC name is (2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride
PubChem CID166748763
Molecular FormulaC14H20Cl2N2O3
Molecular Weight335.23 g/mol
Exact Mass334.09
IUPAC Name(2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride
SMILESCNC(=O)CC[C@H](NCCc1cccc(Cl)c1)C(=O)O.Cl
InChIInChI=1S/C14H19ClN2O3.ClH/c1-16-13(18)6-5-12(14(19)20)17-8-7-10-3-2-4-11(15)9-10;/h2-4,9,12,17H,5-8H2,1H3,(H,16,18)(H,19,20);1H/t12-;/m0./s1
InChIKeyVBORMJHHKSYSSA-YDALLXLXSA-N
XLogP1.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid
CID 67332840
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202005
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
2-amino-N-[2-(3-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119270589
3-[2-(3-chlorophenyl)ethylamino]-N-(1-phenylethyl)propanamide
CID 109020118
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
N-[2-(3-chlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 55122740
2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 132761704
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride (CID 166748763) is (2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride is CNC(=O)CC[C@H](NCCc1cccc(Cl)c1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride?
The InChIKey is VBORMJHHKSYSSA-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19ClN2O3.ClH/c1-16-13(18)6-5-12(14(19)20)17-8-7-10-3-2-4-11(15)9-10;/h2-4,9,12,17H,5-8H2,1H3,(H,16,18)(H,19,20);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride?
(2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride has a molecular weight of 335.23 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 166748763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).