2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

C16H25N5O11 — CID 22653598

IUPAC2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
SMILESCC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H25N5O11/c1-5(22)12(15(30)20-8(16(31)32)4-11(26)27)21-14(29)7(3-10(24)25)19-13(28)6(17)2-9(18)23/h5-8,12,22H,2-4,17H2,1H3,(H2,18,23)(H,19,28)(H,20,30)(H,21,29)(H,24,25)(H,26,27)(H,31,32)
InChIKeyALJLFYDGGUKZRL-UHFFFAOYSA-N
MW463.40 g/mol
LogP-4.94
Rot. Bonds14

About 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 22653598) has the molecular formula C16H25N5O11 and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
PubChem CID22653598
Molecular FormulaC16H25N5O11
Molecular Weight463.40 g/mol
Exact Mass463.16
IUPAC Name2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
SMILESCC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H25N5O11/c1-5(22)12(15(30)20-8(16(31)32)4-11(26)27)21-14(29)7(3-10(24)25)19-13(28)6(17)2-9(18)23/h5-8,12,22H,2-4,17H2,1H3,(H2,18,23)(H,19,28)(H,20,30)(H,21,29)(H,24,25)(H,26,27)(H,31,32)
InChIKeyALJLFYDGGUKZRL-UHFFFAOYSA-N
XLogP-4.94
TPSA288.54 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 5-4.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18252951
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22653600
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22656393
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22652399
4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653351
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253211
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18253212
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18300795
4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 22653657
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22659700
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18483197
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22658509

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 22653598) is 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The InChIKey is ALJLFYDGGUKZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O11/c1-5(22)12(15(30)20-8(16(31)32)4-11(26)27)21-14(29)7(3-10(24)25)19-13(28)6(17)2-9(18)23/h5-8,12,22H,2-4,17H2,1H3,(H2,18,23)(H,19,28)(H,20,30)(H,21,29)(H,24,25)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 463.40 g/mol, XLogP of -4.94, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 22653598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).