3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C14H24N4O7 — CID 18486123

IUPAC3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C14H24N4O7/c1-3-7(2)12(14(25)16-6-11(22)23)18-13(24)8(4-10(20)21)17-9(19)5-15/h7-8,12H,3-6,15H2,1-2H3,(H,16,25)(H,17,19)(H,18,24)(H,20,21)(H,22,23)
InChIKeyKKAJHUTVXVURHM-UHFFFAOYSA-N
MW360.37 g/mol
LogP-2.36
Rot. Bonds11

About 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18486123) has the molecular formula C14H24N4O7 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18486123
Molecular FormulaC14H24N4O7
Molecular Weight360.37 g/mol
Exact Mass360.16
IUPAC Name3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C14H24N4O7/c1-3-7(2)12(14(25)16-6-11(22)23)18-13(24)8(4-10(20)21)17-9(19)5-15/h7-8,12H,3-6,15H2,1-2H3,(H,16,25)(H,17,19)(H,18,24)(H,20,21)(H,22,23)
InChIKeyKKAJHUTVXVURHM-UHFFFAOYSA-N
XLogP-2.36
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18221046
(3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 10218148
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175771659
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18492419
3-[(2-aminoacetyl)amino]-4-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486116
4-amino-5-[[3-carboxy-1-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263837
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18486245
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18485606
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18488468
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18233561
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18486803
3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18488345

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18486123) is 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NCC(=O)O.
What is the InChIKey of 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is KKAJHUTVXVURHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O7/c1-3-7(2)12(14(25)16-6-11(22)23)18-13(24)8(4-10(20)21)17-9(19)5-15/h7-8,12H,3-6,15H2,1-2H3,(H,16,25)(H,17,19)(H,18,24)(H,20,21)(H,22,23).
What are the key properties of 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 360.37 g/mol, XLogP of -2.36, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18486123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).