3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid

C16H24N2O3 — CID 104984718

IUPAC3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-2-6-13(11-15(19)20)18-16(21)14(17)10-9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11,17H2,1H3,(H,18,21)(H,19,20)/t13?,14-/m0/s1
InChIKeyYOELWUPCLYUFFV-KZUDCZAMSA-N
MW292.38 g/mol
LogP1.71
Rot. Bonds9

About 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid

3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid (PubChem CID 104984718) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid
PubChem CID104984718
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-2-6-13(11-15(19)20)18-16(21)14(17)10-9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11,17H2,1H3,(H,18,21)(H,19,20)/t13?,14-/m0/s1
InChIKeyYOELWUPCLYUFFV-KZUDCZAMSA-N
XLogP1.71
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-4-phenylbutanoyl)amino]hexanoic acid
CID 114929257
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
2-amino-N-(3-ethylpentan-2-yl)-4-phenylbutanamide
CID 114928414
(2S)-2-amino-N-(4-hydroxybutan-2-yl)-4-phenylbutanamide
CID 104984748
4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid
CID 114929069
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019
(2S)-2-acetamido-N-(1-phenylhexan-3-yl)propanamide
CID 167881272

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid (CID 104984718) is 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid is CCCC(CC(=O)O)NC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid?
The InChIKey is YOELWUPCLYUFFV-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-6-13(11-15(19)20)18-16(21)14(17)10-9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11,17H2,1H3,(H,18,21)(H,19,20)/t13?,14-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid?
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 104984718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).