(3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one

C14H16N2O — CID 70330794

IUPAC(3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one
SMILESN[C@@H](CC1=CCC=N1)C(=O)Cc1ccccc1
InChIInChI=1S/C14H16N2O/c15-13(10-12-7-4-8-16-12)14(17)9-11-5-2-1-3-6-11/h1-3,5-8,13H,4,9-10,15H2/t13-/m0/s1
InChIKeyUSTUVHGWKRTARY-ZDUSSCGKSA-N
MW228.30 g/mol
LogP1.87
Rot. Bonds5

About (3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one

(3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one (PubChem CID 70330794) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is (3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one
PubChem CID70330794
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name(3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one
SMILESN[C@@H](CC1=CCC=N1)C(=O)Cc1ccccc1
InChIInChI=1S/C14H16N2O/c15-13(10-12-7-4-8-16-12)14(17)9-11-5-2-1-3-6-11/h1-3,5-8,13H,4,9-10,15H2/t13-/m0/s1
InChIKeyUSTUVHGWKRTARY-ZDUSSCGKSA-N
XLogP1.87
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(3H-pyrrol-5-yl)propanoic acid
CID 58209494
3-amino-1,4-diphenylbutan-2-one
CID 20792391
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
3-amino-1-(2,6-difluorophenyl)-4-phenylbutan-2-one
CID 114935341
3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one
CID 116552547
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one
CID 71046943
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
(1R)-1-amino-1-phenyl-3-pyridin-4-ylpropan-2-one
CID 104891227
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-phenylphenyl)phenyl]butan-2-one
CID 70890206
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one
CID 103042497

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one?
The IUPAC name of (3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one (CID 70330794) is (3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one?
The canonical SMILES for (3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one is N[C@@H](CC1=CCC=N1)C(=O)Cc1ccccc1.
What is the InChIKey of (3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one?
The InChIKey is USTUVHGWKRTARY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N2O/c15-13(10-12-7-4-8-16-12)14(17)9-11-5-2-1-3-6-11/h1-3,5-8,13H,4,9-10,15H2/t13-/m0/s1.
What are the key properties of (3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one?
(3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one has a molecular weight of 228.30 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one is sourced from PubChem (CID 70330794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).