(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid

C17H23NO5 — CID 70148929

IUPAC(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid
SMILESC=C(C)c1ccc([C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-10(2)11-6-8-12(9-7-11)13(14(19)15(20)21)18-16(22)23-17(3,4)5/h6-9,13-14,19H,1H2,2-5H3,(H,18,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyWYNFMZMQYWLSPE-UONOGXRCSA-N
MW321.37 g/mol
LogP2.73
Rot. Bonds5

About (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid

(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid (PubChem CID 70148929) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid
PubChem CID70148929
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid
SMILESC=C(C)c1ccc([C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-10(2)11-6-8-12(9-7-11)13(14(19)15(20)21)18-16(22)23-17(3,4)5/h6-9,13-14,19H,1H2,2-5H3,(H,18,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyWYNFMZMQYWLSPE-UONOGXRCSA-N
XLogP2.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301
(2S,3S)-2-hydroxy-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762358
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762376
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245557
tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
CID 58900587
methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 102278469

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid?
The IUPAC name of (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid (CID 70148929) is (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid.
What is the SMILES notation for (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid?
The canonical SMILES for (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid is C=C(C)c1ccc([C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid?
The InChIKey is WYNFMZMQYWLSPE-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23NO5/c1-10(2)11-6-8-12(9-7-11)13(14(19)15(20)21)18-16(22)23-17(3,4)5/h6-9,13-14,19H,1H2,2-5H3,(H,18,22)(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid?
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid is sourced from PubChem (CID 70148929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).