(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid

C19H29N3O5 — CID 99722899

IUPAC(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C19H29N3O5/c1-10(2)15(20)18(25)21-14(9-12-5-7-13(23)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,20H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15+,16-/m1/s1
InChIKeyZNGPROMGGGFOAA-OWCLPIDISA-N
MW379.46 g/mol
LogP0.63
Rot. Bonds9

About (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid

(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 99722899) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
PubChem CID99722899
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C19H29N3O5/c1-10(2)15(20)18(25)21-14(9-12-5-7-13(23)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,20H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15+,16-/m1/s1
InChIKeyZNGPROMGGGFOAA-OWCLPIDISA-N
XLogP0.63
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18750666
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11582709
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 19941651
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22701680
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18502181
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18234552
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18254085
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18745076
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 22701720
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18262066
2-[[2-[[4-amino-2-[[2-[[2-[[4-amino-2-[(2-amino-3-methylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 22450930

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid (CID 99722899) is (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is ZNGPROMGGGFOAA-OWCLPIDISA-N. The full InChI is InChI=1S/C19H29N3O5/c1-10(2)15(20)18(25)21-14(9-12-5-7-13(23)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,20H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15+,16-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 379.46 g/mol, XLogP of 0.63, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 99722899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).