2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C14H25N3O7 — CID 18232522

IUPAC2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C14H25N3O7/c1-6(2)10(15)12(21)17-11(7(3)18)13(22)16-8(14(23)24)4-5-9(19)20/h6-8,10-11,18H,4-5,15H2,1-3H3,(H,16,22)(H,17,21)(H,19,20)(H,23,24)
InChIKeyUVHFONIHVHLDDQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP-1.73
Rot. Bonds10

About 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid

2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 18232522) has the molecular formula C14H25N3O7 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
PubChem CID18232522
Molecular FormulaC14H25N3O7
Molecular Weight347.37 g/mol
Exact Mass347.17
IUPAC Name2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C14H25N3O7/c1-6(2)10(15)12(21)17-11(7(3)18)13(22)16-8(14(23)24)4-5-9(19)20/h6-8,10-11,18H,4-5,15H2,1-3H3,(H,16,22)(H,17,21)(H,19,20)(H,23,24)
InChIKeyUVHFONIHVHLDDQ-UHFFFAOYSA-N
XLogP-1.73
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18747417
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18297981
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 19940563
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18297901
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18747431
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 145459053
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18222260
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]pentanedioic acid
CID 18238934
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 10129632
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19940568
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18747423
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18491419

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 18232522) is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid is CC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The InChIKey is UVHFONIHVHLDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O7/c1-6(2)10(15)12(21)17-11(7(3)18)13(22)16-8(14(23)24)4-5-9(19)20/h6-8,10-11,18H,4-5,15H2,1-3H3,(H,16,22)(H,17,21)(H,19,20)(H,23,24).
What are the key properties of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 347.37 g/mol, XLogP of -1.73, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18232522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).