(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid

C20H32N2O4 — CID 12819558

IUPAC(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)Cc1ccc(CC(N)C(O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C20H32N2O4/c1-12(2)9-14-5-7-15(8-6-14)11-16(21)18(23)19(24)22-17(20(25)26)10-13(3)4/h5-8,12-13,16-18,23H,9-11,21H2,1-4H3,(H,22,24)(H,25,26)/t16?,17-,18?/m0/s1
InChIKeySIKOLDVXJXKONY-ADKAHSJRSA-N
MW364.49 g/mol
LogP1.73
Rot. Bonds10

About (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid (PubChem CID 12819558) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid
PubChem CID12819558
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)Cc1ccc(CC(N)C(O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C20H32N2O4/c1-12(2)9-14-5-7-15(8-6-14)11-16(21)18(23)19(24)22-17(20(25)26)10-13(3)4/h5-8,12-13,16-18,23H,9-11,21H2,1-4H3,(H,22,24)(H,25,26)/t16?,17-,18?/m0/s1
InChIKeySIKOLDVXJXKONY-ADKAHSJRSA-N
XLogP1.73
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
CID 1270
(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
CID 67929377
iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 166849189
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-methylpentanamide
CID 13055249
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5,5-diphenylpentanoyl]amino]-4-methylpentanoic acid
CID 51356563
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate
CID 102185128
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18218568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid (CID 12819558) is (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid is CC(C)Cc1ccc(CC(N)C(O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid?
The InChIKey is SIKOLDVXJXKONY-ADKAHSJRSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-12(2)9-14-5-7-15(8-6-14)11-16(21)18(23)19(24)22-17(20(25)26)10-13(3)4/h5-8,12-13,16-18,23H,9-11,21H2,1-4H3,(H,22,24)(H,25,26)/t16?,17-,18?/m0/s1.
What are the key properties of (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid has a molecular weight of 364.49 g/mol, XLogP of 1.73, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 12819558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).