4-amino-5-(benzylamino)-5-oxopentanoic acid

C12H16N2O3 — CID 64895002

IUPAC4-amino-5-(benzylamino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C12H16N2O3/c13-10(6-7-11(15)16)12(17)14-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)
InChIKeyYRYBDZWGOWLZEG-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.49
Rot. Bonds6

About 4-amino-5-(benzylamino)-5-oxopentanoic acid

4-amino-5-(benzylamino)-5-oxopentanoic acid (PubChem CID 64895002) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-amino-5-(benzylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(benzylamino)-5-oxopentanoic acid
PubChem CID64895002
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-amino-5-(benzylamino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C12H16N2O3/c13-10(6-7-11(15)16)12(17)14-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)
InChIKeyYRYBDZWGOWLZEG-UHFFFAOYSA-N
XLogP0.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 107218367
(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913
2-amino-N-benzylpentanamide
CID 11020044
4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
CID 64890694
4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid
CID 64895393
(2R)-2-[[(4S)-4-amino-5-(benzylamino)-5-oxopentanoyl]amino]propanoic acid
CID 11381255
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
2-amino-N-benzyl-5-methoxypentanamide
CID 81081027
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
4-amino-5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 64890331
(2S)-2-amino-N-benzyl-3-cyclopropylpropanamide
CID 130520932
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231146

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(benzylamino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(benzylamino)-5-oxopentanoic acid (CID 64895002) is 4-amino-5-(benzylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(benzylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(benzylamino)-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NCc1ccccc1.
What is the InChIKey of 4-amino-5-(benzylamino)-5-oxopentanoic acid?
The InChIKey is YRYBDZWGOWLZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-10(6-7-11(15)16)12(17)14-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16).
What are the key properties of 4-amino-5-(benzylamino)-5-oxopentanoic acid?
4-amino-5-(benzylamino)-5-oxopentanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(benzylamino)-5-oxopentanoic acid is sourced from PubChem (CID 64895002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).