2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C17H29N5O8 — CID 18235350

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

About 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 18235350) has the molecular formula C17H29N5O8 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID18235350
Molecular FormulaC17H29N5O8
Molecular Weight431.45 g/mol
Exact Mass431.20
IUPAC Name2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C17H29N5O8/c1-7(2)13(16(28)21-10(17(29)30)6-12(24)25)22-15(27)9(4-5-11(19)23)20-14(26)8(3)18/h7-10,13H,4-6,18H2,1-3H3,(H2,19,23)(H,20,26)(H,21,28)(H,22,27)(H,24,25)(H,29,30)
InChIKeyQYLHAUFQULWLRU-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-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18240507
5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18235033
5-amino-2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18478351
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18240252
5-amino-2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22659783
5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18219731
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
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19941721
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18233960
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18234616
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18235072
5-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18218348

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 18235350) is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is QYLHAUFQULWLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O8/c1-7(2)13(16(28)21-10(17(29)30)6-12(24)25)22-15(27)9(4-5-11(19)23)20-14(26)8(3)18/h7-10,13H,4-6,18H2,1-3H3,(H2,19,23)(H,20,26)(H,21,28)(H,22,27)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]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-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18235350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).