2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

C17H28N4O10 — CID 22703943

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O10/c1-7(2)3-8(18)14(27)19-9(4-12(23)24)15(28)21-11(6-22)16(29)20-10(17(30)31)5-13(25)26/h7-11,22H,3-6,18H2,1-2H3,(H,19,27)(H,20,29)(H,21,28)(H,23,24)(H,25,26)(H,30,31)
InChIKeyFXGHFQRENVLERA-UHFFFAOYSA-N
MW448.43 g/mol
LogP-3.16
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 22703943) has the molecular formula C17H28N4O10 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
PubChem CID22703943
Molecular FormulaC17H28N4O10
Molecular Weight448.43 g/mol
Exact Mass448.18
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O10/c1-7(2)3-8(18)14(27)19-9(4-12(23)24)15(28)21-11(6-22)16(29)20-10(17(30)31)5-13(25)26/h7-11,22H,3-6,18H2,1-2H3,(H,19,27)(H,20,29)(H,21,28)(H,23,24)(H,25,26)(H,30,31)
InChIKeyFXGHFQRENVLERA-UHFFFAOYSA-N
XLogP-3.16
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 5-3.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 22703950
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 22703738
3-amino-4-[[1-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250571
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 52950605
4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704514
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18300557
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22703286
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid
CID 22703646
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18300385
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 134825409
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18299441
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 145457694

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 22703943) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The InChIKey is FXGHFQRENVLERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O10/c1-7(2)3-8(18)14(27)19-9(4-12(23)24)15(28)21-11(6-22)16(29)20-10(17(30)31)5-13(25)26/h7-11,22H,3-6,18H2,1-2H3,(H,19,27)(H,20,29)(H,21,28)(H,23,24)(H,25,26)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 448.43 g/mol, XLogP of -3.16, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 22703943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).