4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid

C15H26N2O8 — CID 142741187

IUPAC4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCC(CCNC(=O)CCC(=O)O)C(O)CO
InChIInChI=1S/C15H26N2O8/c18-9-11(19)10(5-7-16-12(20)1-3-14(22)23)6-8-17-13(21)2-4-15(24)25/h10-11,18-19H,1-9H2,(H,16,20)(H,17,21)(H,22,23)(H,24,25)
InChIKeyXEJSNLSNUJOAIP-UHFFFAOYSA-N
MW362.38 g/mol
LogP-1.30
Rot. Bonds14

About 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid

4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid (PubChem CID 142741187) has the molecular formula C15H26N2O8 and a molecular weight of 362.38 g/mol. Its IUPAC name is 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid
PubChem CID142741187
Molecular FormulaC15H26N2O8
Molecular Weight362.38 g/mol
Exact Mass362.17
IUPAC Name4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCC(CCNC(=O)CCC(=O)O)C(O)CO
InChIInChI=1S/C15H26N2O8/c18-9-11(19)10(5-7-16-12(20)1-3-14(22)23)6-8-17-13(21)2-4-15(24)25/h10-11,18-19H,1-9H2,(H,16,20)(H,17,21)(H,22,23)(H,24,25)
InChIKeyXEJSNLSNUJOAIP-UHFFFAOYSA-N
XLogP-1.30
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.38
LogP ≤ 5-1.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(5S)-5-amino-6-hydroxyhexyl]amino]-4-oxobutanoic acid
CID 131955130
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
4-(6-hydroxyhexylamino)-4-oxobutanoic acid
CID 82675255
3-(3-hydroxypropanoylamino)propanoic acid
CID 117126681
4,5,6,7,8-pentahydroxyoctanoic acid
CID 87558664
4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 89444985
4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid
CID 170942066
5-(4-hydroxypentylamino)-5-oxopentanoic acid
CID 106120356
4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854
4-[5-(methylamino)pentylamino]-4-oxobutanoic acid;yttrium
CID 59926153
4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid
CID 115163740

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid (CID 142741187) is 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCC(CCNC(=O)CCC(=O)O)C(O)CO.
What is the InChIKey of 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid?
The InChIKey is XEJSNLSNUJOAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O8/c18-9-11(19)10(5-7-16-12(20)1-3-14(22)23)6-8-17-13(21)2-4-15(24)25/h10-11,18-19H,1-9H2,(H,16,20)(H,17,21)(H,22,23)(H,24,25).
What are the key properties of 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid?
4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid has a molecular weight of 362.38 g/mol, XLogP of -1.30, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 142741187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).