2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C15H24N6O6 — CID 18745245

IUPAC2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H24N6O6/c1-7(20-14(25)12(16)8(2)22)13(24)18-5-11(23)21-10(15(26)27)3-9-4-17-6-19-9/h4,6-8,10,12,22H,3,5,16H2,1-2H3,(H,17,19)(H,18,24)(H,20,25)(H,21,23)(H,26,27)
InChIKeyHPDRNGLGFWFWDH-UHFFFAOYSA-N
MW384.39 g/mol
LogP-3.15
Rot. Bonds10

About 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18745245) has the molecular formula C15H24N6O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18745245
Molecular FormulaC15H24N6O6
Molecular Weight384.39 g/mol
Exact Mass384.18
IUPAC Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H24N6O6/c1-7(20-14(25)12(16)8(2)22)13(24)18-5-11(23)21-10(15(26)27)3-9-4-17-6-19-9/h4,6-8,10,12,22H,3,5,16H2,1-2H3,(H,17,19)(H,18,24)(H,20,25)(H,21,23)(H,26,27)
InChIKeyHPDRNGLGFWFWDH-UHFFFAOYSA-N
XLogP-3.15
TPSA199.53 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 5-3.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748440
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
(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71406004
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
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 18748437
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18748071
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18224239
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18745267
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-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18235537
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18297804
(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 134825025

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18745245) is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(NC(=O)C(N)C(C)O)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is HPDRNGLGFWFWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O6/c1-7(20-14(25)12(16)8(2)22)13(24)18-5-11(23)21-10(15(26)27)3-9-4-17-6-19-9/h4,6-8,10,12,22H,3,5,16H2,1-2H3,(H,17,19)(H,18,24)(H,20,25)(H,21,23)(H,26,27).
What are the key properties of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 384.39 g/mol, XLogP of -3.15, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18745245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).