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

C16H31N3O4S — CID 87186011

IUPACtert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate
SMILESCC(C)(C)OC(=O)CCCC[C@](N)(NC(=O)OC(C)(C)C)C(N)=S
InChIInChI=1S/C16H31N3O4S/c1-14(2,3)22-11(20)9-7-8-10-16(18,12(17)24)19-13(21)23-15(4,5)6/h7-10,18H2,1-6H3,(H2,17,24)(H,19,21)/t16-/m0/s1
InChIKeyZDUCDLKCNZVAIB-INIZCTEOSA-N
MW361.51 g/mol
LogP2.35
Rot. Bonds7

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

tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate (PubChem CID 87186011) has the molecular formula C16H31N3O4S and a molecular weight of 361.51 g/mol. Its IUPAC name is tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate.

Molecular Properties

Compound Nametert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate
PubChem CID87186011
Molecular FormulaC16H31N3O4S
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC Nametert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate
SMILESCC(C)(C)OC(=O)CCCC[C@](N)(NC(=O)OC(C)(C)C)C(N)=S
InChIInChI=1S/C16H31N3O4S/c1-14(2,3)22-11(20)9-7-8-10-16(18,12(17)24)19-13(21)23-15(4,5)6/h7-10,18H2,1-6H3,(H2,17,24)(H,19,21)/t16-/m0/s1
InChIKeyZDUCDLKCNZVAIB-INIZCTEOSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
methyl 2-amino-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88647056
tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
CID 61338393
methyl 2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88646273
ditert-butyl pentanedioate
CID 3016405
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
tert-butyl 20-(chloromethoxycarbonylamino)icosanoate
CID 177225136
2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 171560308
tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate
CID 57208248
iodomethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18629472

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate?
The IUPAC name of tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate (CID 87186011) is tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate.
What is the SMILES notation for tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate?
The canonical SMILES for tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate is CC(C)(C)OC(=O)CCCC[C@](N)(NC(=O)OC(C)(C)C)C(N)=S.
What is the InChIKey of tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate?
The InChIKey is ZDUCDLKCNZVAIB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H31N3O4S/c1-14(2,3)22-11(20)9-7-8-10-16(18,12(17)24)19-13(21)23-15(4,5)6/h7-10,18H2,1-6H3,(H2,17,24)(H,19,21)/t16-/m0/s1.
What are the key properties of tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate?
tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate has a molecular weight of 361.51 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate is sourced from PubChem (CID 87186011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).