(2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid

C12H16N2O3 — CID 22886038

IUPAC(2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c13-10(12(16)17)6-7-11(15)14-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeySCUJQBGQMWBTIG-JTQLQIEISA-N
MW236.27 g/mol
LogP0.49
Rot. Bonds6

About (2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid

(2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid (PubChem CID 22886038) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid
PubChem CID22886038
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c13-10(12(16)17)6-7-11(15)14-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeySCUJQBGQMWBTIG-JTQLQIEISA-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

Proglumide
CID 4922
Phenylacetylglutamine
CID 92258
gamma-L-Glutamyl-L-phenylalanine
CID 111299
(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706014
Phe-Gln
CID 11779156
L-phenylalanyl-L-glutamic acid
CID 151134
N2-Benzoyl-L-glutamine
CID 10868697
Npc317970
CID 558649
6-[(Benzylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 621132
5-[(4-Methylbenzyl)amino]-5-oxopentanoic acid
CID 2169806
(2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 44613334
N(2)-phenylacetylglutamine
CID 306137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid (CID 22886038) is (2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid is N[C@@H](CCC(=O)NCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid?
The InChIKey is SCUJQBGQMWBTIG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3/c13-10(12(16)17)6-7-11(15)14-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid?
(2S)-2-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 (2S)-2-amino-5-(benzylamino)-5-oxopentanoic acid is sourced from PubChem (CID 22886038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).