(2S)-2-(8-phenyloctanoylamino)pentanoic acid

C19H29NO3 — CID 67898131

IUPAC(2S)-2-(8-phenyloctanoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)CCCCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C19H29NO3/c1-2-11-17(19(22)23)20-18(21)15-10-5-3-4-7-12-16-13-8-6-9-14-16/h6,8-9,13-14,17H,2-5,7,10-12,15H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyXULWXFJWHWJECL-KRWDZBQOSA-N
MW319.44 g/mol
LogP3.94
Rot. Bonds12

About (2S)-2-(8-phenyloctanoylamino)pentanoic acid

(2S)-2-(8-phenyloctanoylamino)pentanoic acid (PubChem CID 67898131) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (2S)-2-(8-phenyloctanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(8-phenyloctanoylamino)pentanoic acid
PubChem CID67898131
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(2S)-2-(8-phenyloctanoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)CCCCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C19H29NO3/c1-2-11-17(19(22)23)20-18(21)15-10-5-3-4-7-12-16-13-8-6-9-14-16/h6,8-9,13-14,17H,2-5,7,10-12,15H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyXULWXFJWHWJECL-KRWDZBQOSA-N
XLogP3.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
CID 160842704
CID 160842704
N-ethyl-6-phenylhexanamide
CID 70953257
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
CID 82224521

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(8-phenyloctanoylamino)pentanoic acid?
The IUPAC name of (2S)-2-(8-phenyloctanoylamino)pentanoic acid (CID 67898131) is (2S)-2-(8-phenyloctanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(8-phenyloctanoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(8-phenyloctanoylamino)pentanoic acid is CCC[C@H](NC(=O)CCCCCCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(8-phenyloctanoylamino)pentanoic acid?
The InChIKey is XULWXFJWHWJECL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29NO3/c1-2-11-17(19(22)23)20-18(21)15-10-5-3-4-7-12-16-13-8-6-9-14-16/h6,8-9,13-14,17H,2-5,7,10-12,15H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-(8-phenyloctanoylamino)pentanoic acid?
(2S)-2-(8-phenyloctanoylamino)pentanoic acid has a molecular weight of 319.44 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(8-phenyloctanoylamino)pentanoic acid is sourced from PubChem (CID 67898131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).