4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C14H25N5O6 — CID 18240265

IUPAC4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(C(=O)NCC(=O)NC(CC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C14H25N5O6/c1-6(2)11(19-12(22)7(3)15)13(23)17-5-10(21)18-8(14(24)25)4-9(16)20/h6-8,11H,4-5,15H2,1-3H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25)
InChIKeyGXZNDFSABYWFRV-UHFFFAOYSA-N
MW359.38 g/mol
LogP-2.96
Rot. Bonds10

About 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18240265) has the molecular formula C14H25N5O6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID18240265
Molecular FormulaC14H25N5O6
Molecular Weight359.38 g/mol
Exact Mass359.18
IUPAC Name4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(C(=O)NCC(=O)NC(CC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C14H25N5O6/c1-6(2)11(19-12(22)7(3)15)13(23)17-5-10(21)18-8(14(24)25)4-9(16)20/h6-8,11H,4-5,15H2,1-3H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25)
InChIKeyGXZNDFSABYWFRV-UHFFFAOYSA-N
XLogP-2.96
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 5-2.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18240273
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18239072
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18240275
2-[[4-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18235414
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 18233519
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid
CID 18492376
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18233769
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18239251

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 18240265) is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(C(=O)NCC(=O)NC(CC(N)=O)C(=O)O)C(C)C.
What is the InChIKey of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is GXZNDFSABYWFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O6/c1-6(2)11(19-12(22)7(3)15)13(23)17-5-10(21)18-8(14(24)25)4-9(16)20/h6-8,11H,4-5,15H2,1-3H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25).
What are the key properties of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 359.38 g/mol, XLogP of -2.96, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18240265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).