(2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid

C15H22N2O3 — CID 106312836

IUPAC(2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(N)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-4-5-12(15(19)20)17-14(18)13(16)11-8-6-10(2)7-9-11/h6-9,12-13H,3-5,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13?/m0/s1
InChIKeyVZGVRQFLPUJCEV-UEWDXFNNSA-N
MW278.35 g/mol
LogP1.75
Rot. Bonds7

About (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid

(2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid (PubChem CID 106312836) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid
PubChem CID106312836
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(N)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-4-5-12(15(19)20)17-14(18)13(16)11-8-6-10(2)7-9-11/h6-9,12-13H,3-5,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13?/m0/s1
InChIKeyVZGVRQFLPUJCEV-UEWDXFNNSA-N
XLogP1.75
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 106312233
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]pentanoic acid
CID 103869746
(2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid
CID 107145758
2-amino-N-butan-2-yl-2-(4-methylphenyl)acetamide
CID 106151030
2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-N-ethylpropanamide
CID 106151190
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
CID 107147010
3-[[2-amino-2-(4-methylphenyl)acetyl]amino]-2-methylbutanoic acid
CID 106312699
(2R)-2-[(2-amino-2-phenylacetyl)amino]-4-hydroxybutanoic acid
CID 107825156
2-amino-N-(5-methylhexan-2-yl)-2-(4-methylphenyl)acetamide
CID 106151106
2-amino-2-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)acetamide
CID 106312729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid (CID 106312836) is (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)C(N)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid?
The InChIKey is VZGVRQFLPUJCEV-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-4-5-12(15(19)20)17-14(18)13(16)11-8-6-10(2)7-9-11/h6-9,12-13H,3-5,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13?/m0/s1.
What are the key properties of (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 106312836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).