2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C24H37N5O6 — CID 18301984

IUPAC2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C24H37N5O6/c1-13(2)10-16(25)21(31)29-20(14(3)4)23(33)27-17(12-19(26)30)22(32)28-18(24(34)35)11-15-8-6-5-7-9-15/h5-9,13-14,16-18,20H,10-12,25H2,1-4H3,(H2,26,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35)
InChIKeyWIZLUUWFZRJTQO-UHFFFAOYSA-N
MW491.59 g/mol
LogP-0.33
Rot. Bonds14

About 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18301984) has the molecular formula C24H37N5O6 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
PubChem CID18301984
Molecular FormulaC24H37N5O6
Molecular Weight491.59 g/mol
Exact Mass491.27
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C24H37N5O6/c1-13(2)10-16(25)21(31)29-20(14(3)4)23(33)27-17(12-19(26)30)22(32)28-18(24(34)35)11-15-8-6-5-7-9-15/h5-9,13-14,16-18,20H,10-12,25H2,1-4H3,(H2,26,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35)
InChIKeyWIZLUUWFZRJTQO-UHFFFAOYSA-N
XLogP-0.33
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22659870
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22703296
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22703576
(2S)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 175717417
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254299
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10282887
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10304825
4-amino-5-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700225
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 22703506
5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 22659770
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22656402
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18302203

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 18301984) is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is WIZLUUWFZRJTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O6/c1-13(2)10-16(25)21(31)29-20(14(3)4)23(33)27-17(12-19(26)30)22(32)28-18(24(34)35)11-15-8-6-5-7-9-15/h5-9,13-14,16-18,20H,10-12,25H2,1-4H3,(H2,26,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 491.59 g/mol, XLogP of -0.33, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18301984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).