benzyl carbamate;2-phenylsulfanylpropanoic acid

C17H19NO4S — CID 18690490

IUPACbenzyl carbamate;2-phenylsulfanylpropanoic acid
SMILESCC(Sc1ccccc1)C(=O)O.NC(=O)OCc1ccccc1
InChIInChI=1S/C9H10O2S.C8H9NO2/c1-7(9(10)11)12-8-5-3-2-4-6-8;9-8(10)11-6-7-4-2-1-3-5-7/h2-7H,1H3,(H,10,11);1-5H,6H2,(H2,9,10)
InChIKeyXMVWZQORYQZZAL-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.53
Rot. Bonds5

About benzyl carbamate;2-phenylsulfanylpropanoic acid

benzyl carbamate;2-phenylsulfanylpropanoic acid (PubChem CID 18690490) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is benzyl carbamate;2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Namebenzyl carbamate;2-phenylsulfanylpropanoic acid
PubChem CID18690490
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namebenzyl carbamate;2-phenylsulfanylpropanoic acid
SMILESCC(Sc1ccccc1)C(=O)O.NC(=O)OCc1ccccc1
InChIInChI=1S/C9H10O2S.C8H9NO2/c1-7(9(10)11)12-8-5-3-2-4-6-8;9-8(10)11-6-7-4-2-1-3-5-7/h2-7H,1H3,(H,10,11);1-5H,6H2,(H2,9,10)
InChIKeyXMVWZQORYQZZAL-UHFFFAOYSA-N
XLogP3.53
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 141351835
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid
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CID 144902087
(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806604
(2S)-2-amino-3-hydroxypropanoic acid;benzyl carbamate
CID 67874309
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
1-phenyl-4-phenylsulfanylpentan-3-one
CID 134935307
(4-phenylphenyl)methyl carbamate
CID 123751479
benzyl (2S)-2-aminopropanoate
CID 726858
2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
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CID 118149586

Frequently Asked Questions

What is the IUPAC name of benzyl carbamate;2-phenylsulfanylpropanoic acid?
The IUPAC name of benzyl carbamate;2-phenylsulfanylpropanoic acid (CID 18690490) is benzyl carbamate;2-phenylsulfanylpropanoic acid.
What is the SMILES notation for benzyl carbamate;2-phenylsulfanylpropanoic acid?
The canonical SMILES for benzyl carbamate;2-phenylsulfanylpropanoic acid is CC(Sc1ccccc1)C(=O)O.NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl carbamate;2-phenylsulfanylpropanoic acid?
The InChIKey is XMVWZQORYQZZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S.C8H9NO2/c1-7(9(10)11)12-8-5-3-2-4-6-8;9-8(10)11-6-7-4-2-1-3-5-7/h2-7H,1H3,(H,10,11);1-5H,6H2,(H2,9,10).
What are the key properties of benzyl carbamate;2-phenylsulfanylpropanoic acid?
benzyl carbamate;2-phenylsulfanylpropanoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamate;2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 18690490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).