(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid

C19H28N2O6S — CID 139815836

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccc(OC(=O)OC(C)(C)C)cn1)C(=O)S
InChIInChI=1S/C19H28N2O6S/c1-18(2,3)26-16(23)21-14(15(22)28)10-8-12-7-9-13(11-20-12)25-17(24)27-19(4,5)6/h7,9,11,14H,8,10H2,1-6H3,(H,21,23)(H,22,28)/t14-/m1/s1
InChIKeyIIPVNYMLIKAEQH-CQSZACIVSA-N
MW412.51 g/mol
LogP3.68
Rot. Bonds6

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid (PubChem CID 139815836) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid
PubChem CID139815836
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccc(OC(=O)OC(C)(C)C)cn1)C(=O)S
InChIInChI=1S/C19H28N2O6S/c1-18(2,3)26-16(23)21-14(15(22)28)10-8-12-7-9-13(11-20-12)25-17(24)27-19(4,5)6/h7,9,11,14H,8,10H2,1-6H3,(H,21,23)(H,22,28)/t14-/m1/s1
InChIKeyIIPVNYMLIKAEQH-CQSZACIVSA-N
XLogP3.68
TPSA103.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134373211
(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]sulfanyl]butanoic acid
CID 139815849
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
(2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid
CID 54104977
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
(2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 151052751
[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
CID 123302805
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
methyl (3S)-5-(5-amino-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11623978
tert-butyl (2S)-4-(2-aminopyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102115121
(2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
CID 91267967
2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129095709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid (CID 139815836) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid is CC(C)(C)OC(=O)N[C@H](CCc1ccc(OC(=O)OC(C)(C)C)cn1)C(=O)S.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid?
The InChIKey is IIPVNYMLIKAEQH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-18(2,3)26-16(23)21-14(15(22)28)10-8-12-7-9-13(11-20-12)25-17(24)27-19(4,5)6/h7,9,11,14H,8,10H2,1-6H3,(H,21,23)(H,22,28)/t14-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid has a molecular weight of 412.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid is sourced from PubChem (CID 139815836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).