(2S)-2-(hexanoylamino)pentanedioic acid

C11H19NO5 — CID 54368145

IUPAC(2S)-2-(hexanoylamino)pentanedioic acid
SMILESCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyURFOBMAEWASLQK-QMMMGPOBSA-N
MW245.27 g/mol
LogP1.00
Rot. Bonds9

About (2S)-2-(hexanoylamino)pentanedioic acid

(2S)-2-(hexanoylamino)pentanedioic acid (PubChem CID 54368145) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)pentanedioic acid
PubChem CID54368145
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-2-(hexanoylamino)pentanedioic acid
SMILESCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyURFOBMAEWASLQK-QMMMGPOBSA-N
XLogP1.00
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
2-aminoethanol;2-(tetradecanoylamino)pentanedioic acid
CID 175329690

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(hexanoylamino)pentanedioic acid (CID 54368145) is (2S)-2-(hexanoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(hexanoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(hexanoylamino)pentanedioic acid is CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(hexanoylamino)pentanedioic acid?
The InChIKey is URFOBMAEWASLQK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)pentanedioic acid?
(2S)-2-(hexanoylamino)pentanedioic acid has a molecular weight of 245.27 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)pentanedioic acid is sourced from PubChem (CID 54368145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).