(2S)-2-(heptadecan-2-ylamino)pentanedioic acid

C22H43NO4 — CID 121284331

IUPAC(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCC(C)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)23-20(22(26)27)17-18-21(24)25/h19-20,23H,3-18H2,1-2H3,(H,24,25)(H,26,27)/t19?,20-/m0/s1
InChIKeyVOOOTZOGRYPEOK-ANYOKISRSA-N
MW385.59 g/mol
LogP5.76
Rot. Bonds20

About (2S)-2-(heptadecan-2-ylamino)pentanedioic acid

(2S)-2-(heptadecan-2-ylamino)pentanedioic acid (PubChem CID 121284331) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is (2S)-2-(heptadecan-2-ylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
PubChem CID121284331
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCC(C)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)23-20(22(26)27)17-18-21(24)25/h19-20,23H,3-18H2,1-2H3,(H,24,25)(H,26,27)/t19?,20-/m0/s1
InChIKeyVOOOTZOGRYPEOK-ANYOKISRSA-N
XLogP5.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.76
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

2-(pentan-2-ylamino)hexanoic acid
CID 103231809
2-(nonan-2-ylamino)propanoic acid
CID 61499682
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid
CID 169308291
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515
(2S)-2-(3-methyldodecanoylamino)pentanedioic acid
CID 90258202
(4S)-4-(heptan-2-ylamino)-5-[2-[[(2S)-2-(hexan-2-ylamino)-3-(pentylamino)propanoyl]amino]ethylamino]-5-oxopentanoic acid
CID 166736874
2-(propan-2-ylamino)heptanoic acid
CID 43754297
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(heptadecan-2-ylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(heptadecan-2-ylamino)pentanedioic acid (CID 121284331) is (2S)-2-(heptadecan-2-ylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(heptadecan-2-ylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(heptadecan-2-ylamino)pentanedioic acid is CCCCCCCCCCCCCCCC(C)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(heptadecan-2-ylamino)pentanedioic acid?
The InChIKey is VOOOTZOGRYPEOK-ANYOKISRSA-N. The full InChI is InChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)23-20(22(26)27)17-18-21(24)25/h19-20,23H,3-18H2,1-2H3,(H,24,25)(H,26,27)/t19?,20-/m0/s1.
What are the key properties of (2S)-2-(heptadecan-2-ylamino)pentanedioic acid?
(2S)-2-(heptadecan-2-ylamino)pentanedioic acid has a molecular weight of 385.59 g/mol, XLogP of 5.76, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(heptadecan-2-ylamino)pentanedioic acid is sourced from PubChem (CID 121284331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).