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

C17H26N6O7 — CID 18493988

IUPAC2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C17H26N6O7/c1-8(2)14(17(29)30)23-12(24)6-20-16(28)11(4-13(25)26)22-15(27)10(18)3-9-5-19-7-21-9/h5,7-8,10-11,14H,3-4,6,18H2,1-2H3,(H,19,21)(H,20,28)(H,22,27)(H,23,24)(H,25,26)(H,29,30)
InChIKeyPVJKJYJOOODJKN-UHFFFAOYSA-N
MW426.43 g/mol
LogP-2.42
Rot. Bonds12

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 18493988) has the molecular formula C17H26N6O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID18493988
Molecular FormulaC17H26N6O7
Molecular Weight426.43 g/mol
Exact Mass426.19
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C17H26N6O7/c1-8(2)14(17(29)30)23-12(24)6-20-16(28)11(4-13(25)26)22-15(27)10(18)3-9-5-19-7-21-9/h5,7-8,10-11,14H,3-4,6,18H2,1-2H3,(H,19,21)(H,20,28)(H,22,27)(H,23,24)(H,25,26)(H,29,30)
InChIKeyPVJKJYJOOODJKN-UHFFFAOYSA-N
XLogP-2.42
TPSA216.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 5-2.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 145455796
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18500272
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18493976
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18221281
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18494216
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]butanedioic acid
CID 18495968
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18493981
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18221587
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18493996
(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-carboxypropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18249476
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18294764

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 18493988) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is PVJKJYJOOODJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O7/c1-8(2)14(17(29)30)23-12(24)6-20-16(28)11(4-13(25)26)22-15(27)10(18)3-9-5-19-7-21-9/h5,7-8,10-11,14H,3-4,6,18H2,1-2H3,(H,19,21)(H,20,28)(H,22,27)(H,23,24)(H,25,26)(H,29,30).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 426.43 g/mol, XLogP of -2.42, 12 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-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18493988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).