2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

C21H34N6O7S — CID 18249946

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C21H34N6O7S/c1-4-11(2)17(21(33)34)27-19(31)14(5-6-35-3)25-20(32)15(7-12-9-23-10-24-12)26-18(30)13(22)8-16(28)29/h9-11,13-15,17H,4-8,22H2,1-3H3,(H,23,24)(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34)
InChIKeyHZNVWNYOHGZHFO-UHFFFAOYSA-N
MW514.61 g/mol
LogP-0.91
Rot. Bonds16

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18249946) has the molecular formula C21H34N6O7S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID18249946
Molecular FormulaC21H34N6O7S
Molecular Weight514.61 g/mol
Exact Mass514.22
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C21H34N6O7S/c1-4-11(2)17(21(33)34)27-19(31)14(5-6-35-3)25-20(32)15(7-12-9-23-10-24-12)26-18(30)13(22)8-16(28)29/h9-11,13-15,17H,4-8,22H2,1-3H3,(H,23,24)(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34)
InChIKeyHZNVWNYOHGZHFO-UHFFFAOYSA-N
XLogP-0.91
TPSA216.60 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 5-0.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 19998488
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18307219
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18493678
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18494875
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18252658
2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18246676
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 25121423
2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18251062
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18250664
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19996991
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18250089
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18222124

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (CID 18249946) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCSC)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is HZNVWNYOHGZHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O7S/c1-4-11(2)17(21(33)34)27-19(31)14(5-6-35-3)25-20(32)15(7-12-9-23-10-24-12)26-18(30)13(22)8-16(28)29/h9-11,13-15,17H,4-8,22H2,1-3H3,(H,23,24)(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 514.61 g/mol, XLogP of -0.91, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18249946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).