(2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid

C16H30N2O5 — CID 90240727

IUPAC(2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCC(O)CC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C16H30N2O5/c1-2-3-4-5-6-7-8-12(19)11-15(21)18-13(16(22)23)9-10-14(17)20/h12-13,19H,2-11H2,1H3,(H2,17,20)(H,18,21)(H,22,23)/t12?,13-/m0/s1
InChIKeyLISGGRCRPULPLV-ABLWVSNPSA-N
MW330.43 g/mol
LogP1.32
Rot. Bonds14

About (2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid (PubChem CID 90240727) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid
PubChem CID90240727
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Name(2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCC(O)CC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C16H30N2O5/c1-2-3-4-5-6-7-8-12(19)11-15(21)18-13(16(22)23)9-10-14(17)20/h12-13,19H,2-11H2,1H3,(H2,17,20)(H,18,21)(H,22,23)/t12?,13-/m0/s1
InChIKeyLISGGRCRPULPLV-ABLWVSNPSA-N
XLogP1.32
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-(3-hydroxynonanoylamino)-5-oxopentanoic acid
CID 90241245
2-(3-hydroxyoctanoylamino)pentanedioic acid
CID 90258173
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide
CID 129008865
CID 175770301
CID 175770301
2-[[2-[[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 162961108
5-amino-2-(2-methyldodecanoylamino)-5-oxopentanoic acid
CID 90241102
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid (CID 90240727) is (2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid is CCCCCCCCC(O)CC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid?
The InChIKey is LISGGRCRPULPLV-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-2-3-4-5-6-7-8-12(19)11-15(21)18-13(16(22)23)9-10-14(17)20/h12-13,19H,2-11H2,1H3,(H2,17,20)(H,18,21)(H,22,23)/t12?,13-/m0/s1.
What are the key properties of (2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid has a molecular weight of 330.43 g/mol, XLogP of 1.32, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 90240727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).