(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid

C17H23NO4S — CID 119367033

IUPAC(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CSCC1CCCCO1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO4S/c19-16(12-23-11-14-8-4-5-9-22-14)18-15(17(20)21)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,18,19)(H,20,21)/t14?,15-/m1/s1
InChIKeyPGGHQJZZXQZGLA-YSSOQSIOSA-N
MW337.44 g/mol
LogP2.10
Rot. Bonds8

About (2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid

(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 119367033) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID119367033
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CSCC1CCCCO1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO4S/c19-16(12-23-11-14-8-4-5-9-22-14)18-15(17(20)21)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,18,19)(H,20,21)/t14?,15-/m1/s1
InChIKeyPGGHQJZZXQZGLA-YSSOQSIOSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 119366835
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
(2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23884725
2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-3-phenylpropanoic acid
CID 119165878
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 119350079
(2S)-2-[(2-methyloxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 79750162
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366510
methyl (2S)-2-[[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]amino]-3-phenylpropanoate
CID 95156285
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid (CID 119367033) is (2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid is O=C(CSCC1CCCCO1)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is PGGHQJZZXQZGLA-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H23NO4S/c19-16(12-23-11-14-8-4-5-9-22-14)18-15(17(20)21)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,18,19)(H,20,21)/t14?,15-/m1/s1.
What are the key properties of (2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 337.44 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).