(2S)-5-azaniumyl-2-benzamidopentanoate

C12H16N2O3 — CID 7016390

IUPAC(2S)-5-azaniumyl-2-benzamidopentanoate
SMILES[NH3+]CCC[C@H](NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O3/c13-8-4-7-10(12(16)17)14-11(15)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyPKONOCQSEOHHJW-JTQLQIEISA-N
MW236.27 g/mol
LogP-1.44
Rot. Bonds6

About (2S)-5-azaniumyl-2-benzamidopentanoate

(2S)-5-azaniumyl-2-benzamidopentanoate (PubChem CID 7016390) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-5-azaniumyl-2-benzamidopentanoate.

Molecular Properties

Compound Name(2S)-5-azaniumyl-2-benzamidopentanoate
PubChem CID7016390
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-5-azaniumyl-2-benzamidopentanoate
SMILES[NH3+]CCC[C@H](NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O3/c13-8-4-7-10(12(16)17)14-11(15)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyPKONOCQSEOHHJW-JTQLQIEISA-N
XLogP-1.44
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate
CID 7005101
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282514
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)
CID 70358108
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
N-[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]benzamide
CID 121216577
(2S)-2-benzamidopropanoate;tetrabutylphosphanium
CID 68742086
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 7109452
potassium 2,6-bis[(2-phenylacetyl)amino]hexanoate
CID 23703834
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453

Frequently Asked Questions

What is the IUPAC name of (2S)-5-azaniumyl-2-benzamidopentanoate?
The IUPAC name of (2S)-5-azaniumyl-2-benzamidopentanoate (CID 7016390) is (2S)-5-azaniumyl-2-benzamidopentanoate.
What is the SMILES notation for (2S)-5-azaniumyl-2-benzamidopentanoate?
The canonical SMILES for (2S)-5-azaniumyl-2-benzamidopentanoate is [NH3+]CCC[C@H](NC(=O)c1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-5-azaniumyl-2-benzamidopentanoate?
The InChIKey is PKONOCQSEOHHJW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3/c13-8-4-7-10(12(16)17)14-11(15)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-5-azaniumyl-2-benzamidopentanoate?
(2S)-5-azaniumyl-2-benzamidopentanoate has a molecular weight of 236.27 g/mol, XLogP of -1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-azaniumyl-2-benzamidopentanoate is sourced from PubChem (CID 7016390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).