2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C18H26N6O10 — CID 18748355

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H26N6O10/c1-7(25)14(19)17(32)23-9(2-8-5-20-6-21-8)15(30)22-10(3-12(26)27)16(31)24-11(18(33)34)4-13(28)29/h5-7,9-11,14,25H,2-4,19H2,1H3,(H,20,21)(H,22,30)(H,23,32)(H,24,31)(H,26,27)(H,28,29)(H,33,34)
InChIKeyIOJMHZCPOWWUHM-UHFFFAOYSA-N
MW486.44 g/mol
LogP-3.85
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 18748355) has the molecular formula C18H26N6O10 and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID18748355
Molecular FormulaC18H26N6O10
Molecular Weight486.44 g/mol
Exact Mass486.17
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H26N6O10/c1-7(25)14(19)17(32)23-9(2-8-5-20-6-21-8)15(30)22-10(3-12(26)27)16(31)24-11(18(33)34)4-13(28)29/h5-7,9-11,14,25H,2-4,19H2,1H3,(H,20,21)(H,22,30)(H,23,32)(H,24,31)(H,26,27)(H,28,29)(H,33,34)
InChIKeyIOJMHZCPOWWUHM-UHFFFAOYSA-N
XLogP-3.85
TPSA274.13 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 5-3.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18224239
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18746457
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18746463
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 19941818
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18746301
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18746601
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18224219
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748300
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18224331
(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 145458087
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18748347
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18747201

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 18748355) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is CC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is IOJMHZCPOWWUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O10/c1-7(25)14(19)17(32)23-9(2-8-5-20-6-21-8)15(30)22-10(3-12(26)27)16(31)24-11(18(33)34)4-13(28)29/h5-7,9-11,14,25H,2-4,19H2,1H3,(H,20,21)(H,22,30)(H,23,32)(H,24,31)(H,26,27)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 486.44 g/mol, XLogP of -3.85, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18748355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).