(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid

C16H23NO4 — CID 67493555

IUPAC(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
SMILESCC(C)Cc1ccc([C@H](C)C(=O)OC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(20)21-9-14(17)15(18)19/h4-7,10-11,14H,8-9,17H2,1-3H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyBSLYAROQDHNKEG-FZMZJTMJSA-N
MW293.36 g/mol
LogP1.94
Rot. Bonds7

About (2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid

(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid (PubChem CID 67493555) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
PubChem CID67493555
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
SMILESCC(C)Cc1ccc([C@H](C)C(=O)OC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(20)21-9-14(17)15(18)19/h4-7,10-11,14H,8-9,17H2,1-3H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyBSLYAROQDHNKEG-FZMZJTMJSA-N
XLogP1.94
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 118666387
(2R)-2,5-diamino-5-oxopentanoic acid;(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 67811083
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 169442364
(2R)-2,5-diamino-5-oxopentanoic acid;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 67811141
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
(2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 68525952
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid
CID 90933543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid (CID 67493555) is (2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid is CC(C)Cc1ccc([C@H](C)C(=O)OC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid?
The InChIKey is BSLYAROQDHNKEG-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(20)21-9-14(17)15(18)19/h4-7,10-11,14H,8-9,17H2,1-3H3,(H,18,19)/t11-,14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid?
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid is sourced from PubChem (CID 67493555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).