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

C16H24N6O8 — CID 18238693

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24N6O8/c1-7(17)13(26)22-11(5-23)15(28)20-9(2-8-4-18-6-19-8)14(27)21-10(16(29)30)3-12(24)25/h4,6-7,9-11,23H,2-3,5,17H2,1H3,(H,18,19)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyYXRQOKSBTONKIJ-UHFFFAOYSA-N
MW428.40 g/mol
LogP-3.69
Rot. Bonds12

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

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (PubChem CID 18238693) has the molecular formula C16H24N6O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
PubChem CID18238693
Molecular FormulaC16H24N6O8
Molecular Weight428.40 g/mol
Exact Mass428.17
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24N6O8/c1-7(17)13(26)22-11(5-23)15(28)20-9(2-8-4-18-6-19-8)14(27)21-10(16(29)30)3-12(24)25/h4,6-7,9-11,23H,2-3,5,17H2,1H3,(H,18,19)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyYXRQOKSBTONKIJ-UHFFFAOYSA-N
XLogP-3.69
TPSA236.83 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.40
LogP ≤ 5-3.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 134827357
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18233549
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236851
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18294907
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18235916
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18235990
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18237103
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
3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18233782
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238777
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18235951

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (CID 18238693) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is CC(N)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
The InChIKey is YXRQOKSBTONKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O8/c1-7(17)13(26)22-11(5-23)15(28)20-9(2-8-4-18-6-19-8)14(27)21-10(16(29)30)3-12(24)25/h4,6-7,9-11,23H,2-3,5,17H2,1H3,(H,18,19)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid has a molecular weight of 428.40 g/mol, XLogP of -3.69, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18238693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).