4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

C17H31N5O8 — CID 18303518

IUPAC4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H31N5O8/c1-8(14(26)22-13(9(2)23)17(29)30)20-16(28)11(7-12(24)25)21-15(27)10(19)5-3-4-6-18/h8-11,13,23H,3-7,18-19H2,1-2H3,(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyXPRDMARJJYNVCC-UHFFFAOYSA-N
MW433.46 g/mol
LogP-3.14
Rot. Bonds14

About 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (PubChem CID 18303518) has the molecular formula C17H31N5O8 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
PubChem CID18303518
Molecular FormulaC17H31N5O8
Molecular Weight433.46 g/mol
Exact Mass433.22
IUPAC Name4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H31N5O8/c1-8(14(26)22-13(9(2)23)17(29)30)20-16(28)11(7-12(24)25)21-15(27)10(19)5-3-4-6-18/h8-11,13,23H,3-7,18-19H2,1-2H3,(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyXPRDMARJJYNVCC-UHFFFAOYSA-N
XLogP-3.14
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 5-3.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18302558
3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246742
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18302637
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18308723
5-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304410
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 175780247
5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304525
4-amino-5-[[6-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697221
(3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 24856953
5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304354
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 175735226
2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18236958

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (CID 18303518) is 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?
The InChIKey is XPRDMARJJYNVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O8/c1-8(14(26)22-13(9(2)23)17(29)30)20-16(28)11(7-12(24)25)21-15(27)10(19)5-3-4-6-18/h8-11,13,23H,3-7,18-19H2,1-2H3,(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30).
What are the key properties of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?
4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid has a molecular weight of 433.46 g/mol, XLogP of -3.14, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18303518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).