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

C19H30N6O7 — CID 18246676

IUPAC2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C19H30N6O7/c1-4-9(2)15(19(31)32)25-18(30)13(5-11-7-21-8-22-11)24-16(28)10(3)23-17(29)12(20)6-14(26)27/h7-10,12-13,15H,4-6,20H2,1-3H3,(H,21,22)(H,23,29)(H,24,28)(H,25,30)(H,26,27)(H,31,32)
InChIKeyCZIZBLQXBYYJBL-UHFFFAOYSA-N
MW454.48 g/mol
LogP-1.64
Rot. Bonds13

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

2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18246676) has the molecular formula C19H30N6O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
PubChem CID18246676
Molecular FormulaC19H30N6O7
Molecular Weight454.48 g/mol
Exact Mass454.22
IUPAC Name2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C19H30N6O7/c1-4-9(2)15(19(31)32)25-18(30)13(5-11-7-21-8-22-11)24-16(28)10(3)23-17(29)12(20)6-14(26)27/h7-10,12-13,15H,4-6,20H2,1-3H3,(H,21,22)(H,23,29)(H,24,28)(H,25,30)(H,26,27)(H,31,32)
InChIKeyCZIZBLQXBYYJBL-UHFFFAOYSA-N
XLogP-1.64
TPSA216.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 5-1.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

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]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18250664
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249713
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18222124
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18479967
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18498615
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18249946
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-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18492739
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22655659
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454441
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249857

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (CID 18246676) is 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?
The InChIKey is CZIZBLQXBYYJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O7/c1-4-9(2)15(19(31)32)25-18(30)13(5-11-7-21-8-22-11)24-16(28)10(3)23-17(29)12(20)6-14(26)27/h7-10,12-13,15H,4-6,20H2,1-3H3,(H,21,22)(H,23,29)(H,24,28)(H,25,30)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?
2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 454.48 g/mol, XLogP of -1.64, 13 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-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18246676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).