(2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid

C23H31NO7S — CID 11374724

IUPAC(2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CC(=S)N[C@@H](Cc1ccccc1)C(=O)O)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H31NO7S/c1-22(2)27-12-16(29-22)18-20-19(30-23(3,4)31-20)15(28-18)11-17(32)24-14(21(25)26)10-13-8-6-5-7-9-13/h5-9,14-16,18-20H,10-12H2,1-4H3,(H,24,32)(H,25,26)/t14-,15-,16+,18+,19+,20-/m0/s1
InChIKeyRTGPRZGUFXIWTB-VBQNUUEISA-N
MW465.57 g/mol
LogP2.43
Rot. Bonds7

About (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid (PubChem CID 11374724) has the molecular formula C23H31NO7S and a molecular weight of 465.57 g/mol. Its IUPAC name is (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid
PubChem CID11374724
Molecular FormulaC23H31NO7S
Molecular Weight465.57 g/mol
Exact Mass465.18
IUPAC Name(2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CC(=S)N[C@@H](Cc1ccccc1)C(=O)O)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H31NO7S/c1-22(2)27-12-16(29-22)18-20-19(30-23(3,4)31-20)15(28-18)11-17(32)24-14(21(25)26)10-13-8-6-5-7-9-13/h5-9,14-16,18-20H,10-12H2,1-4H3,(H,24,32)(H,25,26)/t14-,15-,16+,18+,19+,20-/m0/s1
InChIKeyRTGPRZGUFXIWTB-VBQNUUEISA-N
XLogP2.43
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941220
[(3aS,5S,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941219
ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate
CID 11802145
2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone
CID 10904706
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
2-(3-methylbutanethioylamino)-3-phenylpropanoic acid
CID 11459778
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-phenylacetate
CID 101174251
1-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10690987
[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 163073134
[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 25425999
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid (CID 11374724) is (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid is CC1(C)O[C@@H]2[C@H](O1)[C@H](CC(=S)N[C@@H](Cc1ccccc1)C(=O)O)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid?
The InChIKey is RTGPRZGUFXIWTB-VBQNUUEISA-N. The full InChI is InChI=1S/C23H31NO7S/c1-22(2)27-12-16(29-22)18-20-19(30-23(3,4)31-20)15(28-18)11-17(32)24-14(21(25)26)10-13-8-6-5-7-9-13/h5-9,14-16,18-20H,10-12H2,1-4H3,(H,24,32)(H,25,26)/t14-,15-,16+,18+,19+,20-/m0/s1.
What are the key properties of (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid has a molecular weight of 465.57 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11374724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).