(2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid

C13H17NO2S — CID 174702428

IUPAC(2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C[C@H](NC=S)C(=O)O)cc1
InChIInChI=1S/C13H17NO2S/c1-9(2)11-5-3-10(4-6-11)7-12(13(15)16)14-8-17/h3-6,8-9,12H,7H2,1-2H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyDRTOZPMCRROULR-LBPRGKRZSA-N
MW251.35 g/mol
LogP2.35
Rot. Bonds6

About (2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid

(2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 174702428) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID174702428
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C[C@H](NC=S)C(=O)O)cc1
InChIInChI=1S/C13H17NO2S/c1-9(2)11-5-3-10(4-6-11)7-12(13(15)16)14-8-17/h3-6,8-9,12H,7H2,1-2H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyDRTOZPMCRROULR-LBPRGKRZSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821
(2R)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329583
(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329580
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
5-amino-4-oxo-2-[(4-propan-2-ylphenyl)methyl]pentanoic acid;hydrochloride
CID 142758048
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-[2-(4-propan-2-ylphenyl)ethylamino]pentanoic acid
CID 122039825
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740
4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid
CID 76927345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid (CID 174702428) is (2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(C[C@H](NC=S)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is DRTOZPMCRROULR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9(2)11-5-3-10(4-6-11)7-12(13(15)16)14-8-17/h3-6,8-9,12H,7H2,1-2H3,(H,14,17)(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid?
(2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 251.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 174702428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).