(2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid

C20H31NO3 — CID 168858355

IUPAC(2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid
SMILESC=CCCCCCCCCC(=O)C1(C[C@H](N)C(=O)O)C=CC=CC1
InChIInChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-10-13-18(22)20(14-11-9-12-15-20)16-17(21)19(23)24/h2,9,11-12,14,17H,1,3-8,10,13,15-16,21H2,(H,23,24)/t17-,20?/m0/s1
InChIKeyFSPRMZCOGUYWBN-DIMJTDRSSA-N
MW333.47 g/mol
LogP4.17
Rot. Bonds13

About (2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid

(2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 168858355) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID168858355
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid
SMILESC=CCCCCCCCCC(=O)C1(C[C@H](N)C(=O)O)C=CC=CC1
InChIInChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-10-13-18(22)20(14-11-9-12-15-20)16-17(21)19(23)24/h2,9,11-12,14,17H,1,3-8,10,13,15-16,21H2,(H,23,24)/t17-,20?/m0/s1
InChIKeyFSPRMZCOGUYWBN-DIMJTDRSSA-N
XLogP4.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2R)-2-aminohept-6-enoic acid
CID 71352792
(2S)-2-amino-4-dec-9-enylpentanedioic acid
CID 18396854
(2S)-2-aminohexanoic acid;hept-6-enoic acid
CID 160706066
octadec-17-enoic acid
CID 5312444
tritriacont-32-enoic acid
CID 54063641
nonadec-18-enamide
CID 166991988
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
tricosa-1,22-dien-12-one
CID 86210796
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
1-(4-amino-3-methyloxolan-3-yl)oct-7-en-1-one
CID 107010840

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid (CID 168858355) is (2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid is C=CCCCCCCCCC(=O)C1(C[C@H](N)C(=O)O)C=CC=CC1.
What is the InChIKey of (2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is FSPRMZCOGUYWBN-DIMJTDRSSA-N. The full InChI is InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-10-13-18(22)20(14-11-9-12-15-20)16-17(21)19(23)24/h2,9,11-12,14,17H,1,3-8,10,13,15-16,21H2,(H,23,24)/t17-,20?/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid?
(2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 333.47 g/mol, XLogP of 4.17, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-undec-10-enoylcyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 168858355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).