(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid

C16H24N2O10 — CID 100780583

IUPAC(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H24N2O10/c19-11(17-9(15(25)26)5-7-13(21)22)3-1-2-4-12(20)18-10(16(27)28)6-8-14(23)24/h9-10H,1-8H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t9-,10-/m0/s1
InChIKeyDXOIYFIIFVGAOB-UWVGGRQHSA-N
MW404.37 g/mol
LogP-0.58
Rot. Bonds15

About (2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid

(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid (PubChem CID 100780583) has the molecular formula C16H24N2O10 and a molecular weight of 404.37 g/mol. Its IUPAC name is (2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
PubChem CID100780583
Molecular FormulaC16H24N2O10
Molecular Weight404.37 g/mol
Exact Mass404.14
IUPAC Name(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H24N2O10/c19-11(17-9(15(25)26)5-7-13(21)22)3-1-2-4-12(20)18-10(16(27)28)6-8-14(23)24/h9-10H,1-8H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t9-,10-/m0/s1
InChIKeyDXOIYFIIFVGAOB-UWVGGRQHSA-N
XLogP-0.58
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(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
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 129026855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid (CID 100780583) is (2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)CCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid?
The InChIKey is DXOIYFIIFVGAOB-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H24N2O10/c19-11(17-9(15(25)26)5-7-13(21)22)3-1-2-4-12(20)18-10(16(27)28)6-8-14(23)24/h9-10H,1-8H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid?
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid has a molecular weight of 404.37 g/mol, XLogP of -0.58, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 100780583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).