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

C18H30N6O8 — CID 18748628

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C18H30N6O8/c1-7(25)12(19)16(29)22-11(4-10-5-20-6-21-10)15(28)23-13(8(2)26)17(30)24-14(9(3)27)18(31)32/h5-9,11-14,25-27H,4,19H2,1-3H3,(H,20,21)(H,22,29)(H,23,28)(H,24,30)(H,31,32)
InChIKeyVLHZTSDLFAZLNK-UHFFFAOYSA-N
MW458.47 g/mol
LogP-4.04
Rot. Bonds12

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18748628) has the molecular formula C18H30N6O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18748628
Molecular FormulaC18H30N6O8
Molecular Weight458.47 g/mol
Exact Mass458.21
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C18H30N6O8/c1-7(25)12(19)16(29)22-11(4-10-5-20-6-21-10)15(28)23-13(8(2)26)17(30)24-14(9(3)27)18(31)32/h5-9,11-14,25-27H,4,19H2,1-3H3,(H,20,21)(H,22,29)(H,23,28)(H,24,30)(H,31,32)
InChIKeyVLHZTSDLFAZLNK-UHFFFAOYSA-N
XLogP-4.04
TPSA239.99 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 5-4.04
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-hydroxybutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(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-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18745273
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18746869
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18748471
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19940627
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18748617
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748624
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 19941432
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18748625
(3S)-3-amino-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454455
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 19941818
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18488221

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-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (CID 18748628) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is VLHZTSDLFAZLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O8/c1-7(25)12(19)16(29)22-11(4-10-5-20-6-21-10)15(28)23-13(8(2)26)17(30)24-14(9(3)27)18(31)32/h5-9,11-14,25-27H,4,19H2,1-3H3,(H,20,21)(H,22,29)(H,23,28)(H,24,30)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 458.47 g/mol, XLogP of -4.04, 12 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-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18748628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).