4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid

C27H51N3O6 — CID 177174952

IUPAC4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)NC(CCC)C(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C27H51N3O6/c1-3-5-6-13-17-21(31)18-14-11-9-7-8-10-12-15-19-24(32)29-22(16-4-2)27(36)30-23(26(28)35)20-25(33)34/h21-23,31H,3-20H2,1-2H3,(H2,28,35)(H,29,32)(H,30,36)(H,33,34)
InChIKeyKKQDSWBXAYTSFS-UHFFFAOYSA-N
MW513.72 g/mol
LogP3.95
Rot. Bonds24

About 4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid

4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid (PubChem CID 177174952) has the molecular formula C27H51N3O6 and a molecular weight of 513.72 g/mol. Its IUPAC name is 4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid
PubChem CID177174952
Molecular FormulaC27H51N3O6
Molecular Weight513.72 g/mol
Exact Mass513.38
IUPAC Name4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)NC(CCC)C(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C27H51N3O6/c1-3-5-6-13-17-21(31)18-14-11-9-7-8-10-12-15-19-24(32)29-22(16-4-2)27(36)30-23(26(28)35)20-25(33)34/h21-23,31H,3-20H2,1-2H3,(H2,28,35)(H,29,32)(H,30,36)(H,33,34)
InChIKeyKKQDSWBXAYTSFS-UHFFFAOYSA-N
XLogP3.95
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.72
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 46865227
4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid
CID 20576105
N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]decanamide
CID 73212204
N-[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide
CID 73212161
(2S)-2-(decanoylamino)butanediamide
CID 54547398
N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]-10-hydroxydecanamide
CID 177174947
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide
CID 129008865
N-[6-amino-1-[[6-amino-1-[[10-[[6-amino-1-[[6-amino-1-[[10-[(1,6-diamino-1-oxohexan-2-yl)amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591895
N-[6-amino-1-[[6-amino-1-[[8-[[6-amino-1-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591923

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid (CID 177174952) is 4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid is CCCCCCC(O)CCCCCCCCCCC(=O)NC(CCC)C(=O)NC(CC(=O)O)C(N)=O.
What is the InChIKey of 4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid?
The InChIKey is KKQDSWBXAYTSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O6/c1-3-5-6-13-17-21(31)18-14-11-9-7-8-10-12-15-19-24(32)29-22(16-4-2)27(36)30-23(26(28)35)20-25(33)34/h21-23,31H,3-20H2,1-2H3,(H2,28,35)(H,29,32)(H,30,36)(H,33,34).
What are the key properties of 4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid?
4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid has a molecular weight of 513.72 g/mol, XLogP of 3.95, 24 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 177174952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).