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

C16H25N5O6 — CID 18221394

IUPAC2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H25N5O6/c1-3-8(2)13(15(25)20-11(16(26)27)5-12(22)23)21-14(24)10(17)4-9-6-18-7-19-9/h6-8,10-11,13H,3-5,17H2,1-2H3,(H,18,19)(H,20,25)(H,21,24)(H,22,23)(H,26,27)
InChIKeyVTZYMXGGXOFBMX-UHFFFAOYSA-N
MW383.41 g/mol
LogP-1.15
Rot. Bonds11

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

2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (PubChem CID 18221394) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
PubChem CID18221394
Molecular FormulaC16H25N5O6
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H25N5O6/c1-3-8(2)13(15(25)20-11(16(26)27)5-12(22)23)21-14(24)10(17)4-9-6-18-7-19-9/h6-8,10-11,13H,3-5,17H2,1-2H3,(H,18,19)(H,20,25)(H,21,24)(H,22,23)(H,26,27)
InChIKeyVTZYMXGGXOFBMX-UHFFFAOYSA-N
XLogP-1.15
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.41
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145455869
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18495209
4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18496545
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18496412
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 22705802
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 145455877
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 22706182
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18221587
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 145456020
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18221410
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18496558
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18499075

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (CID 18221394) is 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The InChIKey is VTZYMXGGXOFBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O6/c1-3-8(2)13(15(25)20-11(16(26)27)5-12(22)23)21-14(24)10(17)4-9-6-18-7-19-9/h6-8,10-11,13H,3-5,17H2,1-2H3,(H,18,19)(H,20,25)(H,21,24)(H,22,23)(H,26,27).
What are the key properties of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid has a molecular weight of 383.41 g/mol, XLogP of -1.15, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18221394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).