tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate

C17H25NO4S — CID 18957231

IUPACtert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
SMILESCC(C)(C)OC(=O)C(CCCS)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)22-15(19)14(10-7-11-23)18-16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14,23H,7,10-12H2,1-3H3,(H,18,20)
InChIKeyOMTUEHYXJUDAJK-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.33
Rot. Bonds7

About tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate

tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate (PubChem CID 18957231) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
PubChem CID18957231
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nametert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
SMILESCC(C)(C)OC(=O)C(CCCS)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)22-15(19)14(10-7-11-23)18-16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14,23H,7,10-12H2,1-3H3,(H,18,20)
InChIKeyOMTUEHYXJUDAJK-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate?
The IUPAC name of tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate (CID 18957231) is tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate.
What is the SMILES notation for tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate?
The canonical SMILES for tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate is CC(C)(C)OC(=O)C(CCCS)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate?
The InChIKey is OMTUEHYXJUDAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,3)22-15(19)14(10-7-11-23)18-16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14,23H,7,10-12H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate?
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate has a molecular weight of 339.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate is sourced from PubChem (CID 18957231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).