(2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid

C20H29NO3 — CID 10308702

IUPAC(2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid
SMILESC=CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyRTBWWWVNZWFNBV-SFHVURJKSA-N
MW331.46 g/mol
LogP4.11
Rot. Bonds13

About (2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid

(2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid (PubChem CID 10308702) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid
PubChem CID10308702
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid
SMILESC=CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyRTBWWWVNZWFNBV-SFHVURJKSA-N
XLogP4.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

L-Phenylalanine
CID 6140
Aspartame
CID 134601
Lisinopril
CID 5362119
Enalaprilat
CID 5462501
Ubenimex
CID 72172
Phenylacetylglutamine
CID 92258
Dl-Phenylalanine
CID 994
D-Phenylalanine
CID 71567
N-Acetyl-L-phenylalanine
CID 74839
Nateglinide
CID 5311309
Phenylacetylglycine
CID 68144
Phenylpropionylglycine
CID 152323

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid (CID 10308702) is (2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid is C=CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid?
The InChIKey is RTBWWWVNZWFNBV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid?
(2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid has a molecular weight of 331.46 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid is sourced from PubChem (CID 10308702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).