(2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane

C14H23N3O3Se — CID 175752214

IUPAC(2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane
SMILESN.N[C@@H](CC[Se]CCC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3Se.H3N/c15-12(14(18)19)6-8-20-9-7-13(17)16-10-11-4-2-1-3-5-11;/h1-5,12H,6-10,15H2,(H,16,17)(H,18,19);1H3/t12-;/m0./s1
InChIKeyXFYXMERWRPFJPE-YDALLXLXSA-N
MW360.32 g/mol
LogP1.20
Rot. Bonds9

About (2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane

(2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane (PubChem CID 175752214) has the molecular formula C14H23N3O3Se and a molecular weight of 360.32 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane
PubChem CID175752214
Molecular FormulaC14H23N3O3Se
Molecular Weight360.32 g/mol
Exact Mass361.09
IUPAC Name(2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane
SMILESN.N[C@@H](CC[Se]CCC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3Se.H3N/c15-12(14(18)19)6-8-20-9-7-13(17)16-10-11-4-2-1-3-5-11;/h1-5,12H,6-10,15H2,(H,16,17)(H,18,19);1H3/t12-;/m0./s1
InChIKeyXFYXMERWRPFJPE-YDALLXLXSA-N
XLogP1.20
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913
5-(benzylamino)-2-methyl-5-oxopentanoic acid
CID 112515547
(2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid
CID 146352909
N-benzyl-4,4-difluorobutanamide
CID 132965820
N'-benzylbutanediamide
CID 4682951
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
N-benzyl-3-chloropropanamide
CID 10391
N-benzyl-4,4-dimethylpentanamide
CID 59836653
2-amino-4-(benzylamino)butanoic acid;2-methylpropane
CID 143664363
(2R)-2-[[(4S)-4-amino-5-(benzylamino)-5-oxopentanoyl]amino]propanoic acid
CID 11381255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane?
The IUPAC name of (2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane (CID 175752214) is (2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane.
What is the SMILES notation for (2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane?
The canonical SMILES for (2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane is N.N[C@@H](CC[Se]CCC(=O)NCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane?
The InChIKey is XFYXMERWRPFJPE-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20N2O3Se.H3N/c15-12(14(18)19)6-8-20-9-7-13(17)16-10-11-4-2-1-3-5-11;/h1-5,12H,6-10,15H2,(H,16,17)(H,18,19);1H3/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane?
(2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane has a molecular weight of 360.32 g/mol, XLogP of 1.20, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane is sourced from PubChem (CID 175752214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).