(2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid

C16H22N2O4 — CID 7165978

IUPAC(2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
SMILESCc1cccc(NC(=O)C[C@@H](NC[C@H]2CCCO2)C(=O)O)c1
InChIInChI=1S/C16H22N2O4/c1-11-4-2-5-12(8-11)18-15(19)9-14(16(20)21)17-10-13-6-3-7-22-13/h2,4-5,8,13-14,17H,3,6-7,9-10H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1
InChIKeyMRZUABADIXSOLV-ZIAGYGMSSA-N
MW306.36 g/mol
LogP1.55
Rot. Bonds7

About (2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid

(2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid (PubChem CID 7165978) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
PubChem CID7165978
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
SMILESCc1cccc(NC(=O)C[C@@H](NC[C@H]2CCCO2)C(=O)O)c1
InChIInChI=1S/C16H22N2O4/c1-11-4-2-5-12(8-11)18-15(19)9-14(16(20)21)17-10-13-6-3-7-22-13/h2,4-5,8,13-14,17H,3,6-7,9-10H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1
InChIKeyMRZUABADIXSOLV-ZIAGYGMSSA-N
XLogP1.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.55
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-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid
CID 7166006
(2R)-4-(2-ethylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 7166018
2-(3-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54810604
1-N-(3-methylphenyl)-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133527
(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 1277380
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
2-(3-methylphenyl)-N-[4-(oxolan-2-ylmethylamino)phenyl]acetamide
CID 112981217
N-(3-methylphenyl)-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149674
(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 30030430
N-[3-[[2-(oxolan-2-ylmethylamino)acetyl]amino]phenyl]butanamide
CID 54815821
3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid?
The IUPAC name of (2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid (CID 7165978) is (2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid.
What is the SMILES notation for (2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid?
The canonical SMILES for (2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid is Cc1cccc(NC(=O)C[C@@H](NC[C@H]2CCCO2)C(=O)O)c1.
What is the InChIKey of (2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid?
The InChIKey is MRZUABADIXSOLV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-4-2-5-12(8-11)18-15(19)9-14(16(20)21)17-10-13-6-3-7-22-13/h2,4-5,8,13-14,17H,3,6-7,9-10H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1.
What are the key properties of (2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid?
(2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 7165978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).