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

C24H37N5O7 — CID 22702117

IUPAC2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIInChI=1S/C24H37N5O7/c1-5-13(4)19(26)22(33)29-20(12(2)3)23(34)27-16(11-18(25)31)21(32)28-17(24(35)36)10-14-6-8-15(30)9-7-14/h6-9,12-13,16-17,19-20,30H,5,10-11,26H2,1-4H3,(H2,25,31)(H,27,34)(H,28,32)(H,29,33)(H,35,36)
InChIKeyJXYPPAIGXXSHKG-UHFFFAOYSA-N
MW507.59 g/mol
LogP-0.62
Rot. Bonds14

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

2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 22702117) has the molecular formula C24H37N5O7 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID22702117
Molecular FormulaC24H37N5O7
Molecular Weight507.59 g/mol
Exact Mass507.27
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIInChI=1S/C24H37N5O7/c1-5-13(4)19(26)22(33)29-20(12(2)3)23(34)27-16(11-18(25)31)21(32)28-17(24(35)36)10-14-6-8-15(30)9-7-14/h6-9,12-13,16-17,19-20,30H,5,10-11,26H2,1-4H3,(H2,25,31)(H,27,34)(H,28,32)(H,29,33)(H,35,36)
InChIKeyJXYPPAIGXXSHKG-UHFFFAOYSA-N
XLogP-0.62
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 5-0.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18501600
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 22701720
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 22702021
4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18221942
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18293867
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18296981
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18501880
(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 145456091
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22701711
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18502181
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 22701862

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 22702117) is 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JXYPPAIGXXSHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O7/c1-5-13(4)19(26)22(33)29-20(12(2)3)23(34)27-16(11-18(25)31)21(32)28-17(24(35)36)10-14-6-8-15(30)9-7-14/h6-9,12-13,16-17,19-20,30H,5,10-11,26H2,1-4H3,(H2,25,31)(H,27,34)(H,28,32)(H,29,33)(H,35,36).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 507.59 g/mol, XLogP of -0.62, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 22702117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).