tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate

C16H31N3O4S — CID 87186010

IUPACtert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate
SMILESCC(C)(C)OC(=O)NC(CCC[C@H](N)C(=O)OC(C)(C)C)C(N)=S
InChIInChI=1S/C16H31N3O4S/c1-15(2,3)22-13(20)10(17)8-7-9-11(12(18)24)19-14(21)23-16(4,5)6/h10-11H,7-9,17H2,1-6H3,(H2,18,24)(H,19,21)/t10-,11?/m0/s1
InChIKeyUAOSVBLYTKJWCP-VUWPPUDQSA-N
MW361.51 g/mol
LogP2.01
Rot. Bonds7

About tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate

tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate (PubChem CID 87186010) has the molecular formula C16H31N3O4S and a molecular weight of 361.51 g/mol. Its IUPAC name is tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate
PubChem CID87186010
Molecular FormulaC16H31N3O4S
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC Nametert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate
SMILESCC(C)(C)OC(=O)NC(CCC[C@H](N)C(=O)OC(C)(C)C)C(N)=S
InChIInChI=1S/C16H31N3O4S/c1-15(2,3)22-13(20)10(17)8-7-9-11(12(18)24)19-14(21)23-16(4,5)6/h10-11H,7-9,17H2,1-6H3,(H2,18,24)(H,19,21)/t10-,11?/m0/s1
InChIKeyUAOSVBLYTKJWCP-VUWPPUDQSA-N
XLogP2.01
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate
CID 88744154
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride
CID 11110551

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate?
The IUPAC name of tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate (CID 87186010) is tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate.
What is the SMILES notation for tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate?
The canonical SMILES for tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate is CC(C)(C)OC(=O)NC(CCC[C@H](N)C(=O)OC(C)(C)C)C(N)=S.
What is the InChIKey of tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate?
The InChIKey is UAOSVBLYTKJWCP-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H31N3O4S/c1-15(2,3)22-13(20)10(17)8-7-9-11(12(18)24)19-14(21)23-16(4,5)6/h10-11H,7-9,17H2,1-6H3,(H2,18,24)(H,19,21)/t10-,11?/m0/s1.
What are the key properties of tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate?
tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate has a molecular weight of 361.51 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate is sourced from PubChem (CID 87186010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).