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

C17H29N5O8 — CID 18236197

IUPAC2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O8/c1-4-7(2)13(22-14(26)8(3)18)16(28)20-9(5-11(19)23)15(27)21-10(17(29)30)6-12(24)25/h7-10,13H,4-6,18H2,1-3H3,(H2,19,23)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyDBCKJBLQBHAOOK-UHFFFAOYSA-N
MW431.45 g/mol
LogP-2.73
Rot. Bonds13

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

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 18236197) has the molecular formula C17H29N5O8 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
PubChem CID18236197
Molecular FormulaC17H29N5O8
Molecular Weight431.45 g/mol
Exact Mass431.20
IUPAC Name2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O8/c1-4-7(2)13(22-14(26)8(3)18)16(28)20-9(5-11(19)23)15(27)21-10(17(29)30)6-12(24)25/h7-10,13H,4-6,18H2,1-3H3,(H2,19,23)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
InChIKeyDBCKJBLQBHAOOK-UHFFFAOYSA-N
XLogP-2.73
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 5-2.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18233556
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18233443
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18233558
(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 145453524
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18233960
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18480400
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18233561
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18295067
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18237919
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250179
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18234754

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (CID 18236197) is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(C)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The InChIKey is DBCKJBLQBHAOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O8/c1-4-7(2)13(22-14(26)8(3)18)16(28)20-9(5-11(19)23)15(27)21-10(17(29)30)6-12(24)25/h7-10,13H,4-6,18H2,1-3H3,(H2,19,23)(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30).
What are the key properties of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 431.45 g/mol, XLogP of -2.73, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18236197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).