(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid

C20H30N2O7S — CID 139815849

IUPAC(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)Sc1ccc(OC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C20H30N2O7S/c1-18(2,3)28-16(25)22-14(15(23)24)20(7,8)30-13-10-9-12(11-21-13)27-17(26)29-19(4,5)6/h9-11,14H,1-8H3,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKeyPGBPLLSBXKYXLD-CQSZACIVSA-N
MW442.53 g/mol
LogP4.24
Rot. Bonds6

About (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid

(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid (PubChem CID 139815849) has the molecular formula C20H30N2O7S and a molecular weight of 442.53 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid
PubChem CID139815849
Molecular FormulaC20H30N2O7S
Molecular Weight442.53 g/mol
Exact Mass442.18
IUPAC Name(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)Sc1ccc(OC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C20H30N2O7S/c1-18(2,3)28-16(25)22-14(15(23)24)20(7,8)30-13-10-9-12(11-21-13)27-17(26)29-19(4,5)6/h9-11,14H,1-8H3,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKeyPGBPLLSBXKYXLD-CQSZACIVSA-N
XLogP4.24
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid
CID 139815836
2-(5-methoxy-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 153367928
(6-methylsulfanyl-3-pyridinyl) N-tert-butylcarbamate
CID 174617515
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
(2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 151052751
(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid
CID 67719492
(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802
3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167741154
tert-butyl N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546900
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]phenyl]propyl] acetate
CID 11577136
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid (CID 139815849) is (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)Sc1ccc(OC(=O)OC(C)(C)C)cn1.
What is the InChIKey of (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid?
The InChIKey is PGBPLLSBXKYXLD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H30N2O7S/c1-18(2,3)28-16(25)22-14(15(23)24)20(7,8)30-13-10-9-12(11-21-13)27-17(26)29-19(4,5)6/h9-11,14H,1-8H3,(H,22,25)(H,23,24)/t14-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid?
(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid has a molecular weight of 442.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid is sourced from PubChem (CID 139815849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).