(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid

C20H32N2O10 — CID 92974928

IUPAC(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C20H32N2O10/c23-15(21-13(19(29)30)9-11-17(25)26)7-5-3-1-2-4-6-8-16(24)22-14(20(31)32)10-12-18(27)28/h13-14H,1-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t13-,14-/m0/s1
InChIKeyNRRYINZATARDIG-KBPBESRZSA-N
MW460.48 g/mol
LogP0.98
Rot. Bonds19

About (2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid

(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid (PubChem CID 92974928) has the molecular formula C20H32N2O10 and a molecular weight of 460.48 g/mol. Its IUPAC name is (2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
PubChem CID92974928
Molecular FormulaC20H32N2O10
Molecular Weight460.48 g/mol
Exact Mass460.21
IUPAC Name(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C20H32N2O10/c23-15(21-13(19(29)30)9-11-17(25)26)7-5-3-1-2-4-6-8-16(24)22-14(20(31)32)10-12-18(27)28/h13-14H,1-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t13-,14-/m0/s1
InChIKeyNRRYINZATARDIG-KBPBESRZSA-N
XLogP0.98
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(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
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
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-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid (CID 92974928) is (2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid?
The InChIKey is NRRYINZATARDIG-KBPBESRZSA-N. The full InChI is InChI=1S/C20H32N2O10/c23-15(21-13(19(29)30)9-11-17(25)26)7-5-3-1-2-4-6-8-16(24)22-14(20(31)32)10-12-18(27)28/h13-14H,1-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid?
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid has a molecular weight of 460.48 g/mol, XLogP of 0.98, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid is sourced from PubChem (CID 92974928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).