4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid

C13H17NO3 — CID 81363109

IUPAC4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESCc1cccc([C@@H](C)NC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-9-4-3-5-11(8-9)10(2)14-12(15)6-7-13(16)17/h3-5,8,10H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyKVGWPRASQHQOJT-SNVBAGLBSA-N
MW235.28 g/mol
LogP2.04
Rot. Bonds5

About 4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid

4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 81363109) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID81363109
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESCc1cccc([C@@H](C)NC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-9-4-3-5-11(8-9)10(2)14-12(15)6-7-13(16)17/h3-5,8,10H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyKVGWPRASQHQOJT-SNVBAGLBSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81360634
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81361298
4-amino-N-[(1R)-1-(3-methylphenyl)ethyl]pentanamide
CID 81361161
ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate
CID 81363588
4-amino-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
CID 81360738
2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81360481
4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
CID 81360998
4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
2-(cyclopropylmethylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81361527
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
(2S)-2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]propanamide
CID 81361090

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid (CID 81363109) is 4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid is Cc1cccc([C@@H](C)NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is KVGWPRASQHQOJT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-4-3-5-11(8-9)10(2)14-12(15)6-7-13(16)17/h3-5,8,10H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 81363109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).