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

C30H42N4O6 — CID 18296817

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C30H42N4O6/c1-5-19(4)26(31)29(38)33-24(16-20-9-7-6-8-10-20)28(37)32-23(15-18(2)3)27(36)34-25(30(39)40)17-21-11-13-22(35)14-12-21/h6-14,18-19,23-26,35H,5,15-17,31H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)(H,39,40)
InChIKeyFNDULDVVNAVBCX-UHFFFAOYSA-N
MW554.69 g/mol
LogP2.14
Rot. Bonds15

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18296817) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18296817
Molecular FormulaC30H42N4O6
Molecular Weight554.69 g/mol
Exact Mass554.31
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C30H42N4O6/c1-5-19(4)26(31)29(38)33-24(16-20-9-7-6-8-10-20)28(37)32-23(15-18(2)3)27(36)34-25(30(39)40)17-21-11-13-22(35)14-12-21/h6-14,18-19,23-26,35H,5,15-17,31H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)(H,39,40)
InChIKeyFNDULDVVNAVBCX-UHFFFAOYSA-N
XLogP2.14
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 52.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18296869
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18500975
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18297614
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18502172
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18295599
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18295760
(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
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18296802
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-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18298169

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18296817) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is FNDULDVVNAVBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-5-19(4)26(31)29(38)33-24(16-20-9-7-6-8-10-20)28(37)32-23(15-18(2)3)27(36)34-25(30(39)40)17-21-11-13-22(35)14-12-21/h6-14,18-19,23-26,35H,5,15-17,31H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)(H,39,40).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 554.69 g/mol, XLogP of 2.14, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18296817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).