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

C23H34N4O8 — CID 18746506

IUPAC3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H34N4O8/c1-12(2)9-15(20(31)27-17(23(34)35)10-14-7-5-4-6-8-14)25-21(32)16(11-18(29)30)26-22(33)19(24)13(3)28/h4-8,12-13,15-17,19,28H,9-11,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35)
InChIKeyTVQRKSMORSQGMM-UHFFFAOYSA-N
MW494.55 g/mol
LogP-1.00
Rot. Bonds14

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

3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18746506) has the molecular formula C23H34N4O8 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18746506
Molecular FormulaC23H34N4O8
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H34N4O8/c1-12(2)9-15(20(31)27-17(23(34)35)10-14-7-5-4-6-8-14)25-21(32)16(11-18(29)30)26-22(33)19(24)13(3)28/h4-8,12-13,15-17,19,28H,9-11,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35)
InChIKeyTVQRKSMORSQGMM-UHFFFAOYSA-N
XLogP-1.00
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 5-1.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18747305
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18224426
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19941865
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 19941326
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18746558
4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18746555
4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18750349
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18750352
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18750487
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18747355

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18746506) is 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is TVQRKSMORSQGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O8/c1-12(2)9-15(20(31)27-17(23(34)35)10-14-7-5-4-6-8-14)25-21(32)16(11-18(29)30)26-22(33)19(24)13(3)28/h4-8,12-13,15-17,19,28H,9-11,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35).
What are the key properties of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 494.55 g/mol, XLogP of -1.00, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18746506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).