2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid

C14H23N5O8 — CID 18487130

IUPAC2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid
SMILESCC(NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H23N5O8/c1-6(12(24)19-8(14(26)27)4-11(22)23)17-13(25)7(2-3-9(16)20)18-10(21)5-15/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)
InChIKeyVOBXVLCFNCYFPX-UHFFFAOYSA-N
MW389.37 g/mol
LogP-3.76
Rot. Bonds12

About 2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid

2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid (PubChem CID 18487130) has the molecular formula C14H23N5O8 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid
PubChem CID18487130
Molecular FormulaC14H23N5O8
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid
SMILESCC(NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H23N5O8/c1-6(12(24)19-8(14(26)27)4-11(22)23)17-13(25)7(2-3-9(16)20)18-10(21)5-15/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)
InChIKeyVOBXVLCFNCYFPX-UHFFFAOYSA-N
XLogP-3.76
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 5-3.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid with MolForge

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Related Compounds

3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18487186
3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486056
4-amino-2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18486058
4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18221001
5-amino-2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 22619185
2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 22700692
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18487367
2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 23054998
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18486777
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18487190
2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid
CID 18489077

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid?
The IUPAC name of 2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid (CID 18487130) is 2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid?
The canonical SMILES for 2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid is CC(NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid?
The InChIKey is VOBXVLCFNCYFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O8/c1-6(12(24)19-8(14(26)27)4-11(22)23)17-13(25)7(2-3-9(16)20)18-10(21)5-15/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27).
What are the key properties of 2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid?
2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid has a molecular weight of 389.37 g/mol, XLogP of -3.76, 12 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-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid is sourced from PubChem (CID 18487130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).