(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane

C16H25NO5S — CID 160908692

IUPAC(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
SMILESCC(OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.S
InChIInChI=1S/C16H23NO5.H2S/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);1H2/t11?,13-;/m1./s1
InChIKeySQMGWAJLNFABOC-ASSPZCQQSA-N
MW343.45 g/mol
LogP2.68
Rot. Bonds6

About (2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane

(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane (PubChem CID 160908692) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane.

Molecular Properties

Compound Name(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
PubChem CID160908692
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
SMILESCC(OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.S
InChIInChI=1S/C16H23NO5.H2S/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);1H2/t11?,13-;/m1./s1
InChIKeySQMGWAJLNFABOC-ASSPZCQQSA-N
XLogP2.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexylcyclohexanamine;3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18316111
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid
CID 167481279
benzyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]carbamate
CID 162467549
benzyl N-[2-[(2-methylpropan-2-yl)oxy]pentan-3-yl]carbamate
CID 22951368
benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 123691053
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
CID 2775787
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 167609054
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane?
The IUPAC name of (2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane (CID 160908692) is (2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane.
What is the SMILES notation for (2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane?
The canonical SMILES for (2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane is CC(OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.S.
What is the InChIKey of (2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane?
The InChIKey is SQMGWAJLNFABOC-ASSPZCQQSA-N. The full InChI is InChI=1S/C16H23NO5.H2S/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);1H2/t11?,13-;/m1./s1.
What are the key properties of (2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane?
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane has a molecular weight of 343.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane is sourced from PubChem (CID 160908692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).