(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid

C17H25NO2 — CID 122037703

IUPAC(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
SMILESCC(C)=CCCC(C)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO2/c1-13(2)8-7-9-14(3)18-16(17(19)20)12-15-10-5-4-6-11-15/h4-6,8,10-11,14,16,18H,7,9,12H2,1-3H3,(H,19,20)/t14?,16-/m0/s1
InChIKeyBUWYYJOQJAWBQO-WMCAAGNKSA-N
MW275.39 g/mol
LogP3.41
Rot. Bonds8

About (2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid

(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid (PubChem CID 122037703) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
PubChem CID122037703
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
SMILESCC(C)=CCCC(C)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO2/c1-13(2)8-7-9-14(3)18-16(17(19)20)12-15-10-5-4-6-11-15/h4-6,8,10-11,14,16,18H,7,9,12H2,1-3H3,(H,19,20)/t14?,16-/m0/s1
InChIKeyBUWYYJOQJAWBQO-WMCAAGNKSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
2-(6-methylhept-5-en-2-ylamino)hexanoic acid
CID 122039686
(2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid
CID 122044862
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2R)-2-(1-cyclopentylpropan-2-ylamino)-3-phenylpropanoic acid
CID 122037865
(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-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid
CID 139761014
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
benzoic acid;N,6-dimethylhept-5-en-2-amine
CID 138630133
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid (CID 122037703) is (2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid is CC(C)=CCCC(C)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid?
The InChIKey is BUWYYJOQJAWBQO-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13(2)8-7-9-14(3)18-16(17(19)20)12-15-10-5-4-6-11-15/h4-6,8,10-11,14,16,18H,7,9,12H2,1-3H3,(H,19,20)/t14?,16-/m0/s1.
What are the key properties of (2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid?
(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 122037703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).