2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

C17H29N5O9 — CID 18744742

IUPAC2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O9/c1-7(2)13(22-14(27)8(18)6-23)16(29)21-10(5-11(19)24)15(28)20-9(17(30)31)3-4-12(25)26/h7-10,13,23H,3-6,18H2,1-2H3,(H2,19,24)(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31)
InChIKeyWRIZLPRLTLEZIX-UHFFFAOYSA-N
MW447.45 g/mol
LogP-3.76
Rot. Bonds14

About 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 18744742) has the molecular formula C17H29N5O9 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
PubChem CID18744742
Molecular FormulaC17H29N5O9
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O9/c1-7(2)13(22-14(27)8(18)6-23)16(29)21-10(5-11(19)24)15(28)20-9(17(30)31)3-4-12(25)26/h7-10,13,23H,3-6,18H2,1-2H3,(H2,19,24)(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31)
InChIKeyWRIZLPRLTLEZIX-UHFFFAOYSA-N
XLogP-3.76
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 5-3.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18744799
5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18744743
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18744739
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700274
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 145457930
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264029
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18743486
(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10147567
(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 175873236
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18484479
5-amino-2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18478351
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 22653270

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (CID 18744742) is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is CC(C)C(NC(=O)C(N)CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
The InChIKey is WRIZLPRLTLEZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O9/c1-7(2)13(22-14(27)8(18)6-23)16(29)21-10(5-11(19)24)15(28)20-9(17(30)31)3-4-12(25)26/h7-10,13,23H,3-6,18H2,1-2H3,(H2,19,24)(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 447.45 g/mol, XLogP of -3.76, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18744742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).