(2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid

C16H23NO5 — CID 175119197

IUPAC(2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C(=O)N([C@@H](CO)C(=O)O)C(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C16H23NO5/c1-10(11-5-7-12(19)8-6-11)14(20)17(16(2,3)4)13(9-18)15(21)22/h5-8,10,13,18-19H,9H2,1-4H3,(H,21,22)/t10?,13-/m0/s1
InChIKeyTTYIUPLKMZNNEX-HQVZTVAUSA-N
MW309.36 g/mol
LogP1.57
Rot. Bonds5

About (2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 175119197) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID175119197
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C(=O)N([C@@H](CO)C(=O)O)C(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C16H23NO5/c1-10(11-5-7-12(19)8-6-11)14(20)17(16(2,3)4)13(9-18)15(21)22/h5-8,10,13,18-19H,9H2,1-4H3,(H,21,22)/t10?,13-/m0/s1
InChIKeyTTYIUPLKMZNNEX-HQVZTVAUSA-N
XLogP1.57
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 67404412
(2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-hydroxypropanoic acid
CID 69435084
(2R)-2-(dimethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 93297353
2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid
CID 22818402
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2S)-2-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 86330548
2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine
CID 175319650
(2R)-2-(4-hydroxyphenyl)propanoic acid;(1S)-1-phenylethanamine
CID 162087543
2,3-dihydroxypropanoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 175845350
2-[1-(4-hydroxyphenyl)propylamino]propanoic acid
CID 61499813
phosphanyl 2-(4-hydroxyphenyl)propanoate
CID 121404304
(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid (CID 175119197) is (2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid is CC(C(=O)N([C@@H](CO)C(=O)O)C(C)(C)C)c1ccc(O)cc1.
What is the InChIKey of (2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is TTYIUPLKMZNNEX-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H23NO5/c1-10(11-5-7-12(19)8-6-11)14(20)17(16(2,3)4)13(9-18)15(21)22/h5-8,10,13,18-19H,9H2,1-4H3,(H,21,22)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 309.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175119197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).