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

C16H26N4O10 — CID 18254389

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O10/c1-6(2)12(20-13(26)7(17)3-10(22)23)15(28)19-9(5-21)14(27)18-8(16(29)30)4-11(24)25/h6-9,12,21H,3-5,17H2,1-2H3,(H,18,27)(H,19,28)(H,20,26)(H,22,23)(H,24,25)(H,29,30)
InChIKeyMXHKFWGGABGAGL-UHFFFAOYSA-N
MW434.40 g/mol
LogP-3.55
Rot. Bonds13

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 18254389) has the molecular formula C16H26N4O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
PubChem CID18254389
Molecular FormulaC16H26N4O10
Molecular Weight434.40 g/mol
Exact Mass434.16
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O10/c1-6(2)12(20-13(26)7(17)3-10(22)23)15(28)19-9(5-21)14(27)18-8(16(29)30)4-11(24)25/h6-9,12,21H,3-5,17H2,1-2H3,(H,18,27)(H,19,28)(H,20,26)(H,22,23)(H,24,25)(H,29,30)
InChIKeyMXHKFWGGABGAGL-UHFFFAOYSA-N
XLogP-3.55
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 5-3.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18262367
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18252812
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254181
4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653670
(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-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700247
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250492
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18298729
4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 22653657
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22659700
3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254221
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18219356

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 18254389) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is CC(C)C(NC(=O)C(N)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-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The InChIKey is MXHKFWGGABGAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O10/c1-6(2)12(20-13(26)7(17)3-10(22)23)15(28)19-9(5-21)14(27)18-8(16(29)30)4-11(24)25/h6-9,12,21H,3-5,17H2,1-2H3,(H,18,27)(H,19,28)(H,20,26)(H,22,23)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 434.40 g/mol, XLogP of -3.55, 13 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-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18254389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).