(3S)-1,3-diamino-4-phenylbutan-2-one

C10H14N2O — CID 69216452

IUPAC(3S)-1,3-diamino-4-phenylbutan-2-one
SMILESNCC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C10H14N2O/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11-12H2/t9-/m0/s1
InChIKeyGPRXBBUNQSCEOP-VIFPVBQESA-N
MW178.24 g/mol
LogP0.08
Rot. Bonds4

About (3S)-1,3-diamino-4-phenylbutan-2-one

(3S)-1,3-diamino-4-phenylbutan-2-one (PubChem CID 69216452) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is (3S)-1,3-diamino-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-1,3-diamino-4-phenylbutan-2-one
PubChem CID69216452
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name(3S)-1,3-diamino-4-phenylbutan-2-one
SMILESNCC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C10H14N2O/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11-12H2/t9-/m0/s1
InChIKeyGPRXBBUNQSCEOP-VIFPVBQESA-N
XLogP0.08
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1,4-diphenylbutan-2-one
CID 20792391
2-aminoacetic acid;bis(2-amino-3-phenylpropanoic acid)
CID 19809864
2-aminoacetic acid;2-amino-3-phenylpropanoic acid
CID 22149659
2-aminoacetic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22820957
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-5-hydroxy-1-phenylpentan-3-one;ethane
CID 143599875
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-diamino-4-phenylbutan-2-one?
The IUPAC name of (3S)-1,3-diamino-4-phenylbutan-2-one (CID 69216452) is (3S)-1,3-diamino-4-phenylbutan-2-one.
What is the SMILES notation for (3S)-1,3-diamino-4-phenylbutan-2-one?
The canonical SMILES for (3S)-1,3-diamino-4-phenylbutan-2-one is NCC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (3S)-1,3-diamino-4-phenylbutan-2-one?
The InChIKey is GPRXBBUNQSCEOP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11-12H2/t9-/m0/s1.
What are the key properties of (3S)-1,3-diamino-4-phenylbutan-2-one?
(3S)-1,3-diamino-4-phenylbutan-2-one has a molecular weight of 178.24 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-diamino-4-phenylbutan-2-one is sourced from PubChem (CID 69216452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).