(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid

C16H25NO2 — CID 122037626

IUPAC(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
SMILESCC(C)CCC(C)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO2/c1-12(2)9-10-13(3)17-15(16(18)19)11-14-7-5-4-6-8-14/h4-8,12-13,15,17H,9-11H2,1-3H3,(H,18,19)/t13?,15-/m0/s1
InChIKeyCIQIAQYRIXCPTK-WUJWULDRSA-N
MW263.38 g/mol
LogP3.10
Rot. Bonds8

About (2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid

(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid (PubChem CID 122037626) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
PubChem CID122037626
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
SMILESCC(C)CCC(C)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO2/c1-12(2)9-10-13(3)17-15(16(18)19)11-14-7-5-4-6-8-14/h4-8,12-13,15,17H,9-11H2,1-3H3,(H,18,19)/t13?,15-/m0/s1
InChIKeyCIQIAQYRIXCPTK-WUJWULDRSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid
CID 122037642
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
CID 122037540
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
(2R)-2-(1-cyclopentylpropan-2-ylamino)-3-phenylpropanoic acid
CID 122037865
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361
3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
CID 114284796
N-[1-(5-methylhexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 78768077
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid (CID 122037626) is (2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid is CC(C)CCC(C)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid?
The InChIKey is CIQIAQYRIXCPTK-WUJWULDRSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)9-10-13(3)17-15(16(18)19)11-14-7-5-4-6-8-14/h4-8,12-13,15,17H,9-11H2,1-3H3,(H,18,19)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid?
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 122037626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).