3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide

C15H24N2O2 — CID 174399575

IUPAC3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESCC1=CC=C[C@@H](NC(=O)[C@H](C)NC(=O)CC(C)C)C1
InChIInChI=1S/C15H24N2O2/c1-10(2)8-14(18)16-12(4)15(19)17-13-7-5-6-11(3)9-13/h5-7,10,12-13H,8-9H2,1-4H3,(H,16,18)(H,17,19)/t12-,13+/m0/s1
InChIKeyASJPLTOAGRWRSS-QWHCGFSZSA-N
MW264.37 g/mol
LogP1.93
Rot. Bonds5

About 3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide

3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide (PubChem CID 174399575) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide
PubChem CID174399575
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESCC1=CC=C[C@@H](NC(=O)[C@H](C)NC(=O)CC(C)C)C1
InChIInChI=1S/C15H24N2O2/c1-10(2)8-14(18)16-12(4)15(19)17-13-7-5-6-11(3)9-13/h5-7,10,12-13H,8-9H2,1-4H3,(H,16,18)(H,17,19)/t12-,13+/m0/s1
InChIKeyASJPLTOAGRWRSS-QWHCGFSZSA-N
XLogP1.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide (CID 174399575) is 3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide is CC1=CC=C[C@@H](NC(=O)[C@H](C)NC(=O)CC(C)C)C1.
What is the InChIKey of 3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is ASJPLTOAGRWRSS-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-10(2)8-14(18)16-12(4)15(19)17-13-7-5-6-11(3)9-13/h5-7,10,12-13H,8-9H2,1-4H3,(H,16,18)(H,17,19)/t12-,13+/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide?
3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 264.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-1-[[(1S)-5-methylcyclohexa-2,4-dien-1-yl]amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 174399575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).