3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide

C21H22BrN3O4 — CID 138480856

IUPAC3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
SMILESCC(NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C21H22BrN3O4/c1-13(19(27)20(23)28)24-21(29)17(11-15-7-9-16(22)10-8-15)25-18(26)12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H2,23,28)(H,24,29)(H,25,26)/t13?,17-/m0/s1
InChIKeyAXDSHFRACVMJRY-RUINGEJQSA-N
MW460.33 g/mol
LogP1.28
Rot. Bonds9

About 3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide

3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide (PubChem CID 138480856) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide.

Molecular Properties

Compound Name3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
PubChem CID138480856
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
SMILESCC(NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C21H22BrN3O4/c1-13(19(27)20(23)28)24-21(29)17(11-15-7-9-16(22)10-8-15)25-18(26)12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H2,23,28)(H,24,29)(H,25,26)/t13?,17-/m0/s1
InChIKeyAXDSHFRACVMJRY-RUINGEJQSA-N
XLogP1.28
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 51.28
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)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide
CID 138480869
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-[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)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
CID 138470712
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide
CID 10031321
2-[[4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoic acid
CID 146381982
(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
CID 138470691
N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
CID 138470581
(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 53350169
N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
CID 138470460
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 134824914
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide?
The IUPAC name of 3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide (CID 138480856) is 3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide.
What is the SMILES notation for 3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide?
The canonical SMILES for 3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide is CC(NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)Cc1ccccc1)C(=O)C(N)=O.
What is the InChIKey of 3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide?
The InChIKey is AXDSHFRACVMJRY-RUINGEJQSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-13(19(27)20(23)28)24-21(29)17(11-15-7-9-16(22)10-8-15)25-18(26)12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H2,23,28)(H,24,29)(H,25,26)/t13?,17-/m0/s1.
What are the key properties of 3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide?
3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide has a molecular weight of 460.33 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide is sourced from PubChem (CID 138480856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).