2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C14H24N4O7 — CID 18233933

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H24N4O7/c1-6(2)11(14(24)25)18-9(19)5-16-13(23)8(4-10(20)21)17-12(22)7(3)15/h6-8,11H,4-5,15H2,1-3H3,(H,16,23)(H,17,22)(H,18,19)(H,20,21)(H,24,25)
InChIKeyUXITXOJPFFHJQX-UHFFFAOYSA-N
MW360.37 g/mol
LogP-2.37
Rot. Bonds10

About 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 18233933) has the molecular formula C14H24N4O7 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID18233933
Molecular FormulaC14H24N4O7
Molecular Weight360.37 g/mol
Exact Mass360.16
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H24N4O7/c1-6(2)11(14(24)25)18-9(19)5-16-13(23)8(4-10(20)21)17-12(22)7(3)15/h6-8,11H,4-5,15H2,1-3H3,(H,16,23)(H,17,22)(H,18,19)(H,20,21)(H,24,25)
InChIKeyUXITXOJPFFHJQX-UHFFFAOYSA-N
XLogP-2.37
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 5-2.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18236706
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18501961
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18235126
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
CID 18234317
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18238609
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18493988
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18235436
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
2-[[4-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18235414
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18239072
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18224326

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 18233933) is 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is UXITXOJPFFHJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O7/c1-6(2)11(14(24)25)18-9(19)5-16-13(23)8(4-10(20)21)17-12(22)7(3)15/h6-8,11H,4-5,15H2,1-3H3,(H,16,23)(H,17,22)(H,18,19)(H,20,21)(H,24,25).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 360.37 g/mol, XLogP of -2.37, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18233933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).