3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide

C25H25N3O4 — CID 138480869

IUPAC3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide
SMILESCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1)C(=O)C(N)=O
InChIInChI=1S/C25H25N3O4/c1-16(23(30)24(26)31)27-25(32)21(14-17-7-3-2-4-8-17)28-22(29)15-18-11-12-19-9-5-6-10-20(19)13-18/h2-13,16,21H,14-15H2,1H3,(H2,26,31)(H,27,32)(H,28,29)/t16?,21-/m0/s1
InChIKeyAPQFJLIIUQTXCN-MRNPHLECSA-N
MW431.49 g/mol
LogP1.67
Rot. Bonds9

About 3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide

3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide (PubChem CID 138480869) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide.

Molecular Properties

Compound Name3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide
PubChem CID138480869
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide
SMILESCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1)C(=O)C(N)=O
InChIInChI=1S/C25H25N3O4/c1-16(23(30)24(26)31)27-25(32)21(14-17-7-3-2-4-8-17)28-22(29)15-18-11-12-19-9-5-6-10-20(19)13-18/h2-13,16,21H,14-15H2,1H3,(H2,26,31)(H,27,32)(H,28,29)/t16?,21-/m0/s1
InChIKeyAPQFJLIIUQTXCN-MRNPHLECSA-N
XLogP1.67
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
CID 138480856
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
CID 138470673
N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
CID 138470487
(2S)-2-[[(2R)-2-benzamido-3-naphthalen-2-ylpropanoyl]amino]propanoic acid
CID 71136157
[1-[[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470484
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide
CID 163684061
N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
CID 138470603
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
(2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 163928544
(2S)-2-amino-N-(1-amino-1-oxopropan-2-yl)-3-naphthalen-2-ylpropanamide
CID 91406698

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide?
The IUPAC name of 3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide (CID 138480869) is 3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide.
What is the SMILES notation for 3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide?
The canonical SMILES for 3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide is CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1)C(=O)C(N)=O.
What is the InChIKey of 3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide?
The InChIKey is APQFJLIIUQTXCN-MRNPHLECSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16(23(30)24(26)31)27-25(32)21(14-17-7-3-2-4-8-17)28-22(29)15-18-11-12-19-9-5-6-10-20(19)13-18/h2-13,16,21H,14-15H2,1H3,(H2,26,31)(H,27,32)(H,28,29)/t16?,21-/m0/s1.
What are the key properties of 3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide?
3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide has a molecular weight of 431.49 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide is sourced from PubChem (CID 138480869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).