4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid

C16H26N4O10 — CID 18252989

IUPAC4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C16H26N4O10/c1-6(16(29)30)18-14(27)9(3-4-10(22)23)19-15(28)12(7(2)21)20-13(26)8(17)5-11(24)25/h6-9,12,21H,3-5,17H2,1-2H3,(H,18,27)(H,19,28)(H,20,26)(H,22,23)(H,24,25)(H,29,30)
InChIKeyKVTYBAUYNYFPIT-UHFFFAOYSA-N
MW434.40 g/mol
LogP-3.41
Rot. Bonds13

About 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (PubChem CID 18252989) has the molecular formula C16H26N4O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
PubChem CID18252989
Molecular FormulaC16H26N4O10
Molecular Weight434.40 g/mol
Exact Mass434.16
IUPAC Name4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C16H26N4O10/c1-6(16(29)30)18-14(27)9(3-4-10(22)23)19-15(28)12(7(2)21)20-13(26)8(17)5-11(24)25/h6-9,12,21H,3-5,17H2,1-2H3,(H,18,27)(H,19,28)(H,20,26)(H,22,23)(H,24,25)(H,29,30)
InChIKeyKVTYBAUYNYFPIT-UHFFFAOYSA-N
XLogP-3.41
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 5-3.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704753
4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18219471
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248799
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18252998
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 101352453
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264775
4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478285
4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696912
2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18253114
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18253000
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18250596
5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22654399

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (CID 18252989) is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is CC(NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The InChIKey is KVTYBAUYNYFPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O10/c1-6(16(29)30)18-14(27)9(3-4-10(22)23)19-15(28)12(7(2)21)20-13(26)8(17)5-11(24)25/h6-9,12,21H,3-5,17H2,1-2H3,(H,18,27)(H,19,28)(H,20,26)(H,22,23)(H,24,25)(H,29,30).
What are the key properties of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid has a molecular weight of 434.40 g/mol, XLogP of -3.41, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18252989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).