2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid

C18H28N2O4 — CID 90136974

IUPAC2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(=O)NC(C[C@H]1C=CC=CC1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C18H28N2O4/c1-4-16(21)19-14(11-13-8-6-5-7-9-13)17(22)20-15(18(23)24)10-12(2)3/h5-8,12-15H,4,9-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14?,15?/m0/s1
InChIKeyFZGQTTSKPXXYPM-NFOMZHRRSA-N
MW336.43 g/mol
LogP2.02
Rot. Bonds9

About 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid

2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 90136974) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid
PubChem CID90136974
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(=O)NC(C[C@H]1C=CC=CC1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C18H28N2O4/c1-4-16(21)19-14(11-13-8-6-5-7-9-13)17(22)20-15(18(23)24)10-12(2)3/h5-8,12-15H,4,9-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14?,15?/m0/s1
InChIKeyFZGQTTSKPXXYPM-NFOMZHRRSA-N
XLogP2.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid (CID 90136974) is 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid is CCC(=O)NC(C[C@H]1C=CC=CC1)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is FZGQTTSKPXXYPM-NFOMZHRRSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-4-16(21)19-14(11-13-8-6-5-7-9-13)17(22)20-15(18(23)24)10-12(2)3/h5-8,12-15H,4,9-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14?,15?/m0/s1.
What are the key properties of 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid?
2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 336.43 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 90136974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).