4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

C24H34N4O9 — CID 22703756

IUPAC4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H34N4O9/c1-13(2)10-15(25)21(33)27-17(12-20(31)32)23(35)26-16(8-9-19(29)30)22(34)28-18(24(36)37)11-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12,25H2,1-2H3,(H,26,35)(H,27,33)(H,28,34)(H,29,30)(H,31,32)(H,36,37)
InChIKeyVYHAWUNBNQLHBF-UHFFFAOYSA-N
MW522.56 g/mol
LogP-0.52
Rot. Bonds16

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

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (PubChem CID 22703756) has the molecular formula C24H34N4O9 and a molecular weight of 522.56 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
PubChem CID22703756
Molecular FormulaC24H34N4O9
Molecular Weight522.56 g/mol
Exact Mass522.23
IUPAC Name4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H34N4O9/c1-13(2)10-15(25)21(33)27-17(12-20(31)32)23(35)26-16(8-9-19(29)30)22(34)28-18(24(36)37)11-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12,25H2,1-2H3,(H,26,35)(H,27,33)(H,28,34)(H,29,30)(H,31,32)(H,36,37)
InChIKeyVYHAWUNBNQLHBF-UHFFFAOYSA-N
XLogP-0.52
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 5-0.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704746
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18299742
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18299638
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 22704961
4-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoic acid
CID 22703874
3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18298816
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705041
4-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18246620
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18299403
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22704704

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (CID 22703756) is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
The InChIKey is VYHAWUNBNQLHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O9/c1-13(2)10-15(25)21(33)27-17(12-20(31)32)23(35)26-16(8-9-19(29)30)22(34)28-18(24(36)37)11-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12,25H2,1-2H3,(H,26,35)(H,27,33)(H,28,34)(H,29,30)(H,31,32)(H,36,37).
What are the key properties of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid has a molecular weight of 522.56 g/mol, XLogP of -0.52, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 22703756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).