5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid

C16H21NO4 — CID 144921090

IUPAC5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid
SMILESC=C(O)C(CC1=CC=CC=CC1)NC(=O)CCCC(=O)O
InChIInChI=1S/C16H21NO4/c1-12(18)14(11-13-7-4-2-3-5-8-13)17-15(19)9-6-10-16(20)21/h2-5,7,14,18H,1,6,8-11H2,(H,17,19)(H,20,21)
InChIKeyQFIANFCRBNYCCH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.63
Rot. Bonds8

About 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid

5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid (PubChem CID 144921090) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid
PubChem CID144921090
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid
SMILESC=C(O)C(CC1=CC=CC=CC1)NC(=O)CCCC(=O)O
InChIInChI=1S/C16H21NO4/c1-12(18)14(11-13-7-4-2-3-5-8-13)17-15(19)9-6-10-16(20)21/h2-5,7,14,18H,1,6,8-11H2,(H,17,19)(H,20,21)
InChIKeyQFIANFCRBNYCCH-UHFFFAOYSA-N
XLogP2.63
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[1-hydroxy-3-(3H-pyrrol-4-yl)propan-2-yl]amino]-5-oxopentanoic acid
CID 159157405
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
2-[(5-amino-5-oxopentanoyl)amino]-N-[1-[[(2S)-butan-2-yl]amino]-3-cyclohexa-1,3-dien-1-yl-1-oxopropan-2-yl]pentanediamide
CID 144939366
5-(3,3-dimethylbutan-2-ylamino)-5-oxopentanoic acid
CID 104827520
5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 54852739
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid
CID 137427814
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid
CID 145078917

Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid (CID 144921090) is 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid is C=C(O)C(CC1=CC=CC=CC1)NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is QFIANFCRBNYCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(18)14(11-13-7-4-2-3-5-8-13)17-15(19)9-6-10-16(20)21/h2-5,7,14,18H,1,6,8-11H2,(H,17,19)(H,20,21).
What are the key properties of 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid?
5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclohepta-1,3,5-trien-1-yl-3-hydroxybut-3-en-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 144921090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).