(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid

C16H24N2O3 — CID 14542143

IUPAC(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
SMILESNCCCC[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c17-9-5-4-8-14(18)15(19)11-13(16(20)21)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11,17-18H2,(H,20,21)/t13?,14-/m0/s1
InChIKeyLIJBAQFOQWDLOJ-KZUDCZAMSA-N
MW292.38 g/mol
LogP1.35
Rot. Bonds10

About (5S)-5,9-diamino-2-benzyl-4-oxononanoic acid

(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid (PubChem CID 14542143) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (5S)-5,9-diamino-2-benzyl-4-oxononanoic acid.

Molecular Properties

Compound Name(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
PubChem CID14542143
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
SMILESNCCCC[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c17-9-5-4-8-14(18)15(19)11-13(16(20)21)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11,17-18H2,(H,20,21)/t13?,14-/m0/s1
InChIKeyLIJBAQFOQWDLOJ-KZUDCZAMSA-N
XLogP1.35
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
CID 146157203
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 67477139
4-amino-2-benzylbutanoic acid
CID 16679765
deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330
2,6-diaminohexanoic acid;3-phenylpropanamide
CID 174839218
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid
CID 87770950
(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid
CID 163793587
(3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid
CID 57134683
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)
CID 66625016
4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303575

Frequently Asked Questions

What is the IUPAC name of (5S)-5,9-diamino-2-benzyl-4-oxononanoic acid?
The IUPAC name of (5S)-5,9-diamino-2-benzyl-4-oxononanoic acid (CID 14542143) is (5S)-5,9-diamino-2-benzyl-4-oxononanoic acid.
What is the SMILES notation for (5S)-5,9-diamino-2-benzyl-4-oxononanoic acid?
The canonical SMILES for (5S)-5,9-diamino-2-benzyl-4-oxononanoic acid is NCCCC[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of (5S)-5,9-diamino-2-benzyl-4-oxononanoic acid?
The InChIKey is LIJBAQFOQWDLOJ-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H24N2O3/c17-9-5-4-8-14(18)15(19)11-13(16(20)21)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11,17-18H2,(H,20,21)/t13?,14-/m0/s1.
What are the key properties of (5S)-5,9-diamino-2-benzyl-4-oxononanoic acid?
(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,9-diamino-2-benzyl-4-oxononanoic acid is sourced from PubChem (CID 14542143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).