3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C19H26N4O8 — CID 18253156

IUPAC3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H26N4O8/c1-10(24)16(23-17(29)12(20)8-14(25)26)19(31)22-13(18(30)21-9-15(27)28)7-11-5-3-2-4-6-11/h2-6,10,12-13,16,24H,7-9,20H2,1H3,(H,21,30)(H,22,31)(H,23,29)(H,25,26)(H,27,28)
InChIKeyDUITUNPOHRQCQI-UHFFFAOYSA-N
MW438.44 g/mol
LogP-2.42
Rot. Bonds12

About 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18253156) has the molecular formula C19H26N4O8 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18253156
Molecular FormulaC19H26N4O8
Molecular Weight438.44 g/mol
Exact Mass438.18
IUPAC Name3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H26N4O8/c1-10(24)16(23-17(29)12(20)8-14(25)26)19(31)22-13(18(30)21-9-15(27)28)7-11-5-3-2-4-6-11/h2-6,10,12-13,16,24H,7-9,20H2,1H3,(H,21,30)(H,22,31)(H,23,29)(H,25,26)(H,27,28)
InChIKeyDUITUNPOHRQCQI-UHFFFAOYSA-N
XLogP-2.42
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 5-2.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18252016
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 6400593
3-amino-4-[[1-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251996
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18299804
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253202
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18262333
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22657586
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252765
4-amino-5-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699342
3-amino-4-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251830
(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 145454269

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18253156) is 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DUITUNPOHRQCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O8/c1-10(24)16(23-17(29)12(20)8-14(25)26)19(31)22-13(18(30)21-9-15(27)28)7-11-5-3-2-4-6-11/h2-6,10,12-13,16,24H,7-9,20H2,1H3,(H,21,30)(H,22,31)(H,23,29)(H,25,26)(H,27,28).
What are the key properties of 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 438.44 g/mol, XLogP of -2.42, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18253156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).