3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid

C13H18N2O3 — CID 104898381

IUPAC3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid
SMILESCC(NC(=O)[C@@H](N)c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8(13(17)18)9(2)15-12(16)11(14)10-6-4-3-5-7-10/h3-9,11H,14H2,1-2H3,(H,15,16)(H,17,18)/t8?,9?,11-/m0/s1
InChIKeyHZCHCMJWTQXBGU-AMUVOQDHSA-N
MW250.30 g/mol
LogP0.91
Rot. Bonds5

About 3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid

3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid (PubChem CID 104898381) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid
PubChem CID104898381
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid
SMILESCC(NC(=O)[C@@H](N)c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8(13(17)18)9(2)15-12(16)11(14)10-6-4-3-5-7-10/h3-9,11H,14H2,1-2H3,(H,15,16)(H,17,18)/t8?,9?,11-/m0/s1
InChIKeyHZCHCMJWTQXBGU-AMUVOQDHSA-N
XLogP0.91
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-amino-2-(4-methylphenyl)acetyl]amino]-2-methylbutanoic acid
CID 106312699
2-amino-2-phenyl-N-propan-2-ylacetamide;hydrochloride
CID 22262716
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-2-phenylacetamide
CID 107218501
2-amino-N-(5-methylhexan-2-yl)-2-phenylacetamide
CID 43579340
2-amino-2-phenyl-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 119269403
(2S)-2-amino-N-pentan-2-yl-2-phenylacetamide
CID 104897097
2-[(2-amino-2-phenylacetyl)amino]-3,3-dimethylbutanoic acid
CID 61159659
(2R)-2-amino-N-but-3-yn-2-yl-2-phenylacetamide
CID 104921668
(2S)-2-amino-N-(4-hydroxypentan-2-yl)-2-phenylacetamide
CID 104898348
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-phenylacetamide
CID 81359115
(2R)-2-amino-N-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 81357033
2-amino-2-phenyl-N-(4-phenylbutan-2-yl)acetamide
CID 61254237

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid (CID 104898381) is 3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid is CC(NC(=O)[C@@H](N)c1ccccc1)C(C)C(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid?
The InChIKey is HZCHCMJWTQXBGU-AMUVOQDHSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(13(17)18)9(2)15-12(16)11(14)10-6-4-3-5-7-10/h3-9,11H,14H2,1-2H3,(H,15,16)(H,17,18)/t8?,9?,11-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid?
3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 104898381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).