4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

C23H34N4O8 — CID 19941768

IUPAC4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H34N4O8/c1-12(2)19(27-21(32)18(24)13(3)28)22(33)25-15(9-10-17(29)30)20(31)26-16(23(34)35)11-14-7-5-4-6-8-14/h4-8,12-13,15-16,18-19,28H,9-11,24H2,1-3H3,(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35)
InChIKeyNMEWJYGEQTXCOV-UHFFFAOYSA-N
MW494.55 g/mol
LogP-1.00
Rot. Bonds14

About 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (PubChem CID 19941768) has the molecular formula C23H34N4O8 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
PubChem CID19941768
Molecular FormulaC23H34N4O8
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H34N4O8/c1-12(2)19(27-21(32)18(24)13(3)28)22(33)25-15(9-10-17(29)30)20(31)26-16(23(34)35)11-14-7-5-4-6-8-14/h4-8,12-13,15-16,18-19,28H,9-11,24H2,1-3H3,(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35)
InChIKeyNMEWJYGEQTXCOV-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 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid with MolForge

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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
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18248892
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18746287
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18747355
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19941865
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 10123256
(4S)-5-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 101389364
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-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18746558
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18750387
5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479155
5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 22659770

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (CID 19941768) is 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
The InChIKey is NMEWJYGEQTXCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O8/c1-12(2)19(27-21(32)18(24)13(3)28)22(33)25-15(9-10-17(29)30)20(31)26-16(23(34)35)11-14-7-5-4-6-8-14/h4-8,12-13,15-16,18-19,28H,9-11,24H2,1-3H3,(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35).
What are the key properties of 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic 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 4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 19941768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).