(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid

C15H19NO4 — CID 791020

IUPAC(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
SMILESCc1ccc(NC(=O)C[C@H](C(=O)O)[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H19NO4/c1-10-4-6-11(7-5-10)16-14(17)9-12(15(18)19)13-3-2-8-20-13/h4-7,12-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)/t12-,13-/m0/s1
InChIKeyJJXIQDCYBLDHSO-STQMWFEESA-N
MW277.32 g/mol
LogP2.20
Rot. Bonds5

About (2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid

(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid (PubChem CID 791020) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
PubChem CID791020
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
SMILESCc1ccc(NC(=O)C[C@H](C(=O)O)[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H19NO4/c1-10-4-6-11(7-5-10)16-14(17)9-12(15(18)19)13-3-2-8-20-13/h4-7,12-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)/t12-,13-/m0/s1
InChIKeyJJXIQDCYBLDHSO-STQMWFEESA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
CID 7283075
(2R)-4-(4-chloroanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
CID 7769521
(2R)-4-(4-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 830003
(2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
CID 670915
2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]-N-phenylacetamide
CID 93103707
(2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 7124251
(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 744803
N-[2-(4-methylanilino)-2-oxoethyl]oxolane-2-carboxamide
CID 112996161
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 910807
(2R)-4-(cyclohexylamino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 769844
4-(cyclohexylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid
CID 3128933

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid?
The IUPAC name of (2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid (CID 791020) is (2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid.
What is the SMILES notation for (2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid?
The canonical SMILES for (2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid is Cc1ccc(NC(=O)C[C@H](C(=O)O)[C@@H]2CCCO2)cc1.
What is the InChIKey of (2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid?
The InChIKey is JJXIQDCYBLDHSO-STQMWFEESA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-4-6-11(7-5-10)16-14(17)9-12(15(18)19)13-3-2-8-20-13/h4-7,12-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)/t12-,13-/m0/s1.
What are the key properties of (2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid?
(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid is sourced from PubChem (CID 791020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).