2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C17H28N6O6 — CID 18744705

IUPAC2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C17H28N6O6/c1-8(2)13(23-15(26)11(18)6-24)16(27)21-9(3)14(25)22-12(17(28)29)4-10-5-19-7-20-10/h5,7-9,11-13,24H,4,6,18H2,1-3H3,(H,19,20)(H,21,27)(H,22,25)(H,23,26)(H,28,29)
InChIKeyNFJHTGUAPOVMMM-UHFFFAOYSA-N
MW412.45 g/mol
LogP-2.51
Rot. Bonds11

About 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18744705) has the molecular formula C17H28N6O6 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18744705
Molecular FormulaC17H28N6O6
Molecular Weight412.45 g/mol
Exact Mass412.21
IUPAC Name2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C17H28N6O6/c1-8(2)13(23-15(26)11(18)6-24)16(27)21-9(3)14(25)22-12(17(28)29)4-10-5-19-7-20-10/h5,7-9,11-13,24H,4,6,18H2,1-3H3,(H,19,20)(H,21,27)(H,22,25)(H,23,26)(H,28,29)
InChIKeyNFJHTGUAPOVMMM-UHFFFAOYSA-N
XLogP-2.51
TPSA199.53 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 5-2.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18240132
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-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18743827
acetic acid;(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 131697988
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18500215
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252497
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18742310
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-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218585
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19941960
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18495844
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22658447

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18744705) is 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is CC(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is NFJHTGUAPOVMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O6/c1-8(2)13(23-15(26)11(18)6-24)16(27)21-9(3)14(25)22-12(17(28)29)4-10-5-19-7-20-10/h5,7-9,11-13,24H,4,6,18H2,1-3H3,(H,19,20)(H,21,27)(H,22,25)(H,23,26)(H,28,29).
What are the key properties of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 412.45 g/mol, XLogP of -2.51, 11 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-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18744705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).