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

C18H28N2O4 — CID 90136976

IUPAC2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(=O)NC(C[C@H]1C=CC=CC1)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C18H28N2O4/c1-4-12(3)16(18(23)24)20-17(22)14(19-15(21)5-2)11-13-9-7-6-8-10-13/h6-9,12-14,16H,4-5,10-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,14?,16?/m0/s1
InChIKeyDDDDHKYGZXFKSB-VGMSBNRJSA-N
MW336.43 g/mol
LogP2.02
Rot. Bonds9

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

2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 90136976) 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]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid
PubChem CID90136976
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(=O)NC(C[C@H]1C=CC=CC1)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C18H28N2O4/c1-4-12(3)16(18(23)24)20-17(22)14(19-15(21)5-2)11-13-9-7-6-8-10-13/h6-9,12-14,16H,4-5,10-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,14?,16?/m0/s1
InChIKeyDDDDHKYGZXFKSB-VGMSBNRJSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid (CID 90136976) is 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid is CCC(=O)NC(C[C@H]1C=CC=CC1)C(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid?
The InChIKey is DDDDHKYGZXFKSB-VGMSBNRJSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-4-12(3)16(18(23)24)20-17(22)14(19-15(21)5-2)11-13-9-7-6-8-10-13/h6-9,12-14,16H,4-5,10-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,14?,16?/m0/s1.
What are the key properties of 2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid?
2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-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]-3-methylpentanoic acid is sourced from PubChem (CID 90136976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).