3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C21H30N4O7 — CID 18249490

IUPAC3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H30N4O7/c1-3-12(2)18(25-16(26)11-23-19(29)14(22)10-17(27)28)20(30)24-15(21(31)32)9-13-7-5-4-6-8-13/h4-8,12,14-15,18H,3,9-11,22H2,1-2H3,(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,31,32)
InChIKeyOKOIENHHOLCUJR-UHFFFAOYSA-N
MW450.49 g/mol
LogP-0.75
Rot. Bonds13

About 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18249490) has the molecular formula C21H30N4O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID18249490
Molecular FormulaC21H30N4O7
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC Name3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H30N4O7/c1-3-12(2)18(25-16(26)11-23-19(29)14(22)10-17(27)28)20(30)24-15(21(31)32)9-13-7-5-4-6-8-13/h4-8,12,14-15,18H,3,9-11,22H2,1-2H3,(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,31,32)
InChIKeyOKOIENHHOLCUJR-UHFFFAOYSA-N
XLogP-0.75
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18748085
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249311
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18250210
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 22705612
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 22655943
3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249485
6-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 19045046
3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249351
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18235690
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18247970

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18249490) is 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is OKOIENHHOLCUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7/c1-3-12(2)18(25-16(26)11-23-19(29)14(22)10-17(27)28)20(30)24-15(21(31)32)9-13-7-5-4-6-8-13/h4-8,12,14-15,18H,3,9-11,22H2,1-2H3,(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,31,32).
What are the key properties of 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 450.49 g/mol, XLogP of -0.75, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).