(2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid

C16H17NO2S2 — CID 88835199

IUPAC(2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid
SMILESC#CCSC(SCC#C)c1ccccc1C[C@H](N)C(=O)O
InChIInChI=1S/C16H17NO2S2/c1-3-9-20-16(21-10-4-2)13-8-6-5-7-12(13)11-14(17)15(18)19/h1-2,5-8,14,16H,9-11,17H2,(H,18,19)/t14-/m0/s1
InChIKeyWODCSALPTRLLNG-AWEZNQCLSA-N
MW319.45 g/mol
LogP2.37
Rot. Bonds8

About (2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid

(2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid (PubChem CID 88835199) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid
PubChem CID88835199
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name(2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid
SMILESC#CCSC(SCC#C)c1ccccc1C[C@H](N)C(=O)O
InChIInChI=1S/C16H17NO2S2/c1-3-9-20-16(21-10-4-2)13-8-6-5-7-12(13)11-14(17)15(18)19/h1-2,5-8,14,16H,9-11,17H2,(H,18,19)/t14-/m0/s1
InChIKeyWODCSALPTRLLNG-AWEZNQCLSA-N
XLogP2.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(2R)-2-amino-3-(2-(131I)iodophenyl)propanoic acid
CID 10447189
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-amino-3-(2-benzylphenyl)propanoic acid;hydrochloride
CID 70054981
(2R)-2-amino-3-(2-boronophenyl)propanoic acid
CID 131503499
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid
CID 123633145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid (CID 88835199) is (2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid is C#CCSC(SCC#C)c1ccccc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid?
The InChIKey is WODCSALPTRLLNG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-3-9-20-16(21-10-4-2)13-8-6-5-7-12(13)11-14(17)15(18)19/h1-2,5-8,14,16H,9-11,17H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid?
(2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid has a molecular weight of 319.45 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 88835199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).