3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

C14H23N5O8 — CID 18487186

IUPAC3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)O
InChIInChI=1S/C14H23N5O8/c1-6(14(26)27)17-13(25)8(4-11(22)23)19-12(24)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)
InChIKeyVMRXVVDQCVTVOG-UHFFFAOYSA-N
MW389.37 g/mol
LogP-3.76
Rot. Bonds12

About 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 18487186) has the molecular formula C14H23N5O8 and a molecular weight of 389.37 g/mol. Its IUPAC name is 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID18487186
Molecular FormulaC14H23N5O8
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)O
InChIInChI=1S/C14H23N5O8/c1-6(14(26)27)17-13(25)8(4-11(22)23)19-12(24)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)
InChIKeyVMRXVVDQCVTVOG-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 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486056
2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid
CID 18487130
4-amino-2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18486058
3-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18479222
3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18487190
2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 21226188
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18486262
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18486777
2-[[6-amino-2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18485756
4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18221001
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 18487186) is 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)O.
What is the InChIKey of 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is VMRXVVDQCVTVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O8/c1-6(14(26)27)17-13(25)8(4-11(22)23)19-12(24)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 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic 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 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18487186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).