[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate

C23H28N2O4 — CID 8563039

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Cc1cccc2ccccc12)C(C)C
InChIInChI=1S/C23H28N2O4/c1-5-13-24-22(27)16(4)29-23(28)21(15(2)3)25-20(26)14-18-11-8-10-17-9-6-7-12-19(17)18/h5-12,15-16,21H,1,13-14H2,2-4H3,(H,24,27)(H,25,26)/t16-,21-/m0/s1
InChIKeyWZQHUOOUFLZQFI-KKSFZXQISA-N
MW396.49 g/mol
LogP2.76
Rot. Bonds9

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate (PubChem CID 8563039) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
PubChem CID8563039
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Cc1cccc2ccccc12)C(C)C
InChIInChI=1S/C23H28N2O4/c1-5-13-24-22(27)16(4)29-23(28)21(15(2)3)25-20(26)14-18-11-8-10-17-9-6-7-12-19(17)18/h5-12,15-16,21H,1,13-14H2,2-4H3,(H,24,27)(H,25,26)/t16-,21-/m0/s1
InChIKeyWZQHUOOUFLZQFI-KKSFZXQISA-N
XLogP2.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

phenyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 9138862
2-naphthalen-1-yl-N-prop-2-enylacetamide
CID 60636686
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573132
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 7572911
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564224
2-[[(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoyl]amino]acetic acid
CID 122366195
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 8847651
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 26002941
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 8847702
(2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 7610874
(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-4-ylmethyl)butanamide
CID 25354479

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate (CID 8563039) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate is C=CCNC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Cc1cccc2ccccc12)C(C)C.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The InChIKey is WZQHUOOUFLZQFI-KKSFZXQISA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-13-24-22(27)16(4)29-23(28)21(15(2)3)25-20(26)14-18-11-8-10-17-9-6-7-12-19(17)18/h5-12,15-16,21H,1,13-14H2,2-4H3,(H,24,27)(H,25,26)/t16-,21-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate has a molecular weight of 396.49 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate is sourced from PubChem (CID 8563039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).