(2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid

C16H21ClN2O4 — CID 683158

IUPAC(2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCN1CCOCC1)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O4/c17-13-3-1-12(2-4-13)15(20)11-14(16(21)22)18-5-6-19-7-9-23-10-8-19/h1-4,14,18H,5-11H2,(H,21,22)/t14-/m0/s1
InChIKeyIBHWBDSFPBGCSI-AWEZNQCLSA-N
MW340.81 g/mol
LogP1.29
Rot. Bonds8

About (2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid

(2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid (PubChem CID 683158) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
PubChem CID683158
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCN1CCOCC1)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O4/c17-13-3-1-12(2-4-13)15(20)11-14(16(21)22)18-5-6-19-7-9-23-10-8-19/h1-4,14,18H,5-11H2,(H,21,22)/t14-/m0/s1
InChIKeyIBHWBDSFPBGCSI-AWEZNQCLSA-N
XLogP1.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(4-methylphenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 683168
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 1277380
4-[(4-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 48581606
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)propan-1-amine
CID 43195497
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 7422020
4-chloro-N-[6-(2-morpholin-4-ylethylamino)pyridazin-3-yl]benzamide
CID 113040044

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid (CID 683158) is (2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid is O=C(C[C@H](NCCN1CCOCC1)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The InChIKey is IBHWBDSFPBGCSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c17-13-3-1-12(2-4-13)15(20)11-14(16(21)22)18-5-6-19-7-9-23-10-8-19/h1-4,14,18H,5-11H2,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
(2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid has a molecular weight of 340.81 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 683158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).