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

C17H29N5O9 — CID 18501705

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

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

2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 18501705) has the molecular formula C17H29N5O9 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
PubChem CID18501705
Molecular FormulaC17H29N5O9
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O9/c1-3-7(2)13(19)16(29)20-8(4-11(18)24)14(27)22-10(6-23)15(28)21-9(17(30)31)5-12(25)26/h7-10,13,23H,3-6,19H2,1-2H3,(H2,18,24)(H,20,29)(H,21,28)(H,22,27)(H,25,26)(H,30,31)
InChIKeyXNBJUXOGQNTKKS-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-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 11393415
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18502102
4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid
CID 18501846
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18502244
4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18501404
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 175944133
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18501925
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 25168841
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18751126
4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 18500607
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 10191854

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 18501705) is 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The InChIKey is XNBJUXOGQNTKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O9/c1-3-7(2)13(19)16(29)20-8(4-11(18)24)14(27)22-10(6-23)15(28)21-9(17(30)31)5-12(25)26/h7-10,13,23H,3-6,19H2,1-2H3,(H2,18,24)(H,20,29)(H,21,28)(H,22,27)(H,25,26)(H,30,31).
What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic 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-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18501705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).