(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid

C15H22N2O3 — CID 107147010

IUPAC(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(CN)c1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-2-3-9-13(15(19)20)17-14(18)12(10-16)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,16H2,1H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1
InChIKeyMBSJYYUEUMZWPU-ABLWVSNPSA-N
MW278.35 g/mol
LogP1.49
Rot. Bonds8

About (2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid

(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid (PubChem CID 107147010) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
PubChem CID107147010
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(CN)c1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-2-3-9-13(15(19)20)17-14(18)12(10-16)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,16H2,1H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1
InChIKeyMBSJYYUEUMZWPU-ABLWVSNPSA-N
XLogP1.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-5-amino-2-[(3-amino-2-phenylpropanoyl)amino]-5-oxopentanoic acid
CID 107830298
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 107144006
3-amino-N-(2-ethylhexyl)-2-phenylpropanamide
CID 62878370
(2S)-4-hydroxy-2-(2-phenylbutanoylamino)butanoic acid
CID 67038648
3-amino-2-phenyl-N-(1-phenylpropyl)propanamide
CID 62878381
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]pentanoic acid
CID 103869746
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403
3-amino-N-(1,3-dihydroxypropan-2-yl)-2-phenylpropanamide
CID 65314592
(2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid
CID 106312836
4-methoxy-2-(2-phenylbutanoylamino)butanoic acid
CID 62478750
(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid
CID 104983409
3-amino-N-(1-hydroxypropan-2-yl)-2-phenylpropanamide
CID 62877991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid (CID 107147010) is (2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid is CCCC[C@H](NC(=O)C(CN)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid?
The InChIKey is MBSJYYUEUMZWPU-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-9-13(15(19)20)17-14(18)12(10-16)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,16H2,1H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid?
(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid is sourced from PubChem (CID 107147010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).