(2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide

C14H22N2O3 — CID 174399870

IUPAC(2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide
SMILESCCOCC(=O)N[C@@H](C)C(=O)N[C@@H]1C=CC=C(C)C1
InChIInChI=1S/C14H22N2O3/c1-4-19-9-13(17)15-11(3)14(18)16-12-7-5-6-10(2)8-12/h5-7,11-12H,4,8-9H2,1-3H3,(H,15,17)(H,16,18)/t11-,12+/m0/s1
InChIKeyMPFSNPOXLZJDDN-NWDGAFQWSA-N
MW266.34 g/mol
LogP0.92
Rot. Bonds6

About (2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide

(2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide (PubChem CID 174399870) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide
PubChem CID174399870
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide
SMILESCCOCC(=O)N[C@@H](C)C(=O)N[C@@H]1C=CC=C(C)C1
InChIInChI=1S/C14H22N2O3/c1-4-19-9-13(17)15-11(3)14(18)16-12-7-5-6-10(2)8-12/h5-7,11-12H,4,8-9H2,1-3H3,(H,15,17)(H,16,18)/t11-,12+/m0/s1
InChIKeyMPFSNPOXLZJDDN-NWDGAFQWSA-N
XLogP0.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide?
The IUPAC name of (2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide (CID 174399870) is (2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide?
The canonical SMILES for (2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide is CCOCC(=O)N[C@@H](C)C(=O)N[C@@H]1C=CC=C(C)C1.
What is the InChIKey of (2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide?
The InChIKey is MPFSNPOXLZJDDN-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-19-9-13(17)15-11(3)14(18)16-12-7-5-6-10(2)8-12/h5-7,11-12H,4,8-9H2,1-3H3,(H,15,17)(H,16,18)/t11-,12+/m0/s1.
What are the key properties of (2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide?
(2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide has a molecular weight of 266.34 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethoxyacetyl)amino]-N-[(1S)-5-methylcyclohexa-2,4-dien-1-yl]propanamide is sourced from PubChem (CID 174399870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).