(2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid

C17H24N2O4 — CID 7166006

IUPAC(2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid
SMILESCCc1ccc(NC(=O)C[C@@H](NC[C@@H]2CCCO2)C(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-2-12-5-7-13(8-6-12)19-16(20)10-15(17(21)22)18-11-14-4-3-9-23-14/h5-8,14-15,18H,2-4,9-11H2,1H3,(H,19,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyPEDQVWKOJDNFQK-LSDHHAIUSA-N
MW320.39 g/mol
LogP1.80
Rot. Bonds8

About (2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid

(2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid (PubChem CID 7166006) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid
PubChem CID7166006
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid
SMILESCCc1ccc(NC(=O)C[C@@H](NC[C@@H]2CCCO2)C(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-2-12-5-7-13(8-6-12)19-16(20)10-15(17(21)22)18-11-14-4-3-9-23-14/h5-8,14-15,18H,2-4,9-11H2,1H3,(H,19,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyPEDQVWKOJDNFQK-LSDHHAIUSA-N
XLogP1.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(4-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 830003
(2R)-4-(2-ethylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 7166018
(2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 7165978
N-(4-ethylphenyl)-2-(oxolan-2-yl)acetamide
CID 110696629
N-(4-ethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016072
(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 30030430
1-(4-ethylphenyl)-2-(oxolan-2-ylmethylamino)propan-1-one
CID 82100237
3-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]butanamide
CID 112981162
N-(4-ethylphenyl)-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149685
N-[4-(oxolan-2-ylmethylamino)phenyl]butanamide
CID 112981160
(3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7318082
1-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 43309993

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid?
The IUPAC name of (2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid (CID 7166006) is (2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid.
What is the SMILES notation for (2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid?
The canonical SMILES for (2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid is CCc1ccc(NC(=O)C[C@@H](NC[C@@H]2CCCO2)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid?
The InChIKey is PEDQVWKOJDNFQK-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-2-12-5-7-13(8-6-12)19-16(20)10-15(17(21)22)18-11-14-4-3-9-23-14/h5-8,14-15,18H,2-4,9-11H2,1H3,(H,19,20)(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid?
(2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 7166006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).