(2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid

C16H23NO2 — CID 122037658

IUPAC(2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid
SMILESC=CCCC(CC)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-3-5-11-14(4-2)17-15(16(18)19)12-13-9-7-6-8-10-13/h3,6-10,14-15,17H,1,4-5,11-12H2,2H3,(H,18,19)/t14?,15-/m0/s1
InChIKeyHQILWNKTTAHUPT-LOACHALJSA-N
MW261.37 g/mol
LogP3.02
Rot. Bonds9

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

(2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid (PubChem CID 122037658) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid
PubChem CID122037658
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid
SMILESC=CCCC(CC)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-3-5-11-14(4-2)17-15(16(18)19)12-13-9-7-6-8-10-13/h3,6-10,14-15,17H,1,4-5,11-12H2,2H3,(H,18,19)/t14?,15-/m0/s1
InChIKeyHQILWNKTTAHUPT-LOACHALJSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.02
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-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
(2S)-2-(hex-5-en-2-ylamino)-3-phenylpropan-1-ol
CID 102613780
(2R)-2-[(1-methoxy-3-phenylpropan-2-yl)amino]-3-phenylpropanoic acid
CID 122037947
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid
CID 139761014
2-amino-3-phenylpropanoic acid;formaldehyde;pent-1-ene
CID 145410713
(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
(2S)-2,5-diamino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoic acid
CID 123372738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid (CID 122037658) is (2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid is C=CCCC(CC)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid?
The InChIKey is HQILWNKTTAHUPT-LOACHALJSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-5-11-14(4-2)17-15(16(18)19)12-13-9-7-6-8-10-13/h3,6-10,14-15,17H,1,4-5,11-12H2,2H3,(H,18,19)/t14?,15-/m0/s1.
What are the key properties of (2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid?
(2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 122037658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).