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

C15H23N5O6 — CID 18221587

IUPAC2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H23N5O6/c1-7(2)12(14(24)19-10(15(25)26)4-11(21)22)20-13(23)9(16)3-8-5-17-6-18-8/h5-7,9-10,12H,3-4,16H2,1-2H3,(H,17,18)(H,19,24)(H,20,23)(H,21,22)(H,25,26)
InChIKeyKDDKJKKQODQQBR-UHFFFAOYSA-N
MW369.38 g/mol
LogP-1.54
Rot. Bonds10

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

2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 18221587) has the molecular formula C15H23N5O6 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID18221587
Molecular FormulaC15H23N5O6
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H23N5O6/c1-7(2)12(14(24)19-10(15(25)26)4-11(21)22)20-13(23)9(16)3-8-5-17-6-18-8/h5-7,9-10,12H,3-4,16H2,1-2H3,(H,17,18)(H,19,24)(H,20,23)(H,21,22)(H,25,26)
InChIKeyKDDKJKKQODQQBR-UHFFFAOYSA-N
XLogP-1.54
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.38
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 145456020
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18500593
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18500248
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 145455796
4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18500527
4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 22052948
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18221394
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145455869
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18500272
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18500277
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18497009
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18492693

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 18221587) is 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(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-methylbutanoyl]amino]butanedioic acid?
The InChIKey is KDDKJKKQODQQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O6/c1-7(2)12(14(24)19-10(15(25)26)4-11(21)22)20-13(23)9(16)3-8-5-17-6-18-8/h5-7,9-10,12H,3-4,16H2,1-2H3,(H,17,18)(H,19,24)(H,20,23)(H,21,22)(H,25,26).
What are the key properties of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 369.38 g/mol, XLogP of -1.54, 10 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-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18221587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).