2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid

C16H30N4O7 — CID 18751094

IUPAC2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(CO)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C16H30N4O7/c1-7(2)5-10(16(26)27)19-13(23)8(3)18-14(24)11(6-21)20-15(25)12(17)9(4)22/h7-12,21-22H,5-6,17H2,1-4H3,(H,18,24)(H,19,23)(H,20,25)(H,26,27)
InChIKeyWFUVDCFOBTXWNN-UHFFFAOYSA-N
MW390.44 g/mol
LogP-2.71
Rot. Bonds11

About 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid

2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18751094) has the molecular formula C16H30N4O7 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
PubChem CID18751094
Molecular FormulaC16H30N4O7
Molecular Weight390.44 g/mol
Exact Mass390.21
IUPAC Name2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(CO)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C16H30N4O7/c1-7(2)5-10(16(26)27)19-13(23)8(3)18-14(24)11(6-21)20-15(25)12(17)9(4)22/h7-12,21-22H,5-6,17H2,1-4H3,(H,18,24)(H,19,23)(H,20,25)(H,26,27)
InChIKeyWFUVDCFOBTXWNN-UHFFFAOYSA-N
XLogP-2.71
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 5-2.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18751284
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18745306
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18747003
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18232887
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 18751384
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18224375
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145458197
(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 87620003
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 145459036
2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18749500
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 22702765
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18745301

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18751094) is 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(CO)NC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The InChIKey is WFUVDCFOBTXWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O7/c1-7(2)5-10(16(26)27)19-13(23)8(3)18-14(24)11(6-21)20-15(25)12(17)9(4)22/h7-12,21-22H,5-6,17H2,1-4H3,(H,18,24)(H,19,23)(H,20,25)(H,26,27).
What are the key properties of 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid?
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 390.44 g/mol, XLogP of -2.71, 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-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18751094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).