(2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid

C15H18ClNO5 — CID 22796477

IUPAC(2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid
SMILESCCN(C(=O)c1ccc(Cl)cc1)[C@@](CC)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H18ClNO5/c1-3-15(14(21)22,9-12(18)19)17(4-2)13(20)10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyLPISHJNMPNQTLI-HNNXBMFYSA-N
MW327.76 g/mol
LogP2.51
Rot. Bonds7

About (2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid

(2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid (PubChem CID 22796477) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is (2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid
PubChem CID22796477
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name(2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid
SMILESCCN(C(=O)c1ccc(Cl)cc1)[C@@](CC)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H18ClNO5/c1-3-15(14(21)22,9-12(18)19)17(4-2)13(20)10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyLPISHJNMPNQTLI-HNNXBMFYSA-N
XLogP2.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid
CID 54047371
1-(4-chlorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 79062686
(2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid
CID 174491017
2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid
CID 118292572
2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107986624
1-(4-chlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79054221
3-[tert-butyl-(4-chlorobenzoyl)amino]-2-methylpropanoic acid
CID 82325390
N-ethyl-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 70658254
2-[(2-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62823161
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
N-(4-chlorobenzoyl)-N-methylcarbamoyl chloride
CID 54256213
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62817871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid?
The IUPAC name of (2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid (CID 22796477) is (2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid.
What is the SMILES notation for (2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid?
The canonical SMILES for (2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid is CCN(C(=O)c1ccc(Cl)cc1)[C@@](CC)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid?
The InChIKey is LPISHJNMPNQTLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-3-15(14(21)22,9-12(18)19)17(4-2)13(20)10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid?
(2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid has a molecular weight of 327.76 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid is sourced from PubChem (CID 22796477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).