tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate

C18H34Br2N2O4S2 — CID 87191102

IUPACtert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate
SMILESCC(C)(C)OC(=O)C(N)CC(Br)CSSCC(Br)CC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34Br2N2O4S2/c1-17(2,3)25-15(23)13(21)7-11(19)9-27-28-10-12(20)8-14(22)16(24)26-18(4,5)6/h11-14H,7-10,21-22H2,1-6H3
InChIKeyDTLOYSVUENHJPA-UHFFFAOYSA-N
MW566.42 g/mol
LogP4.01
Rot. Bonds11

About tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate

tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate (PubChem CID 87191102) has the molecular formula C18H34Br2N2O4S2 and a molecular weight of 566.42 g/mol. Its IUPAC name is tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate
PubChem CID87191102
Molecular FormulaC18H34Br2N2O4S2
Molecular Weight566.42 g/mol
Exact Mass564.03
IUPAC Nametert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate
SMILESCC(C)(C)OC(=O)C(N)CC(Br)CSSCC(Br)CC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34Br2N2O4S2/c1-17(2,3)25-15(23)13(21)7-11(19)9-27-28-10-12(20)8-14(22)16(24)26-18(4,5)6/h11-14H,7-10,21-22H2,1-6H3
InChIKeyDTLOYSVUENHJPA-UHFFFAOYSA-N
XLogP4.01
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride
CID 155412583
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
tert-butyl (2S)-2-aminopent-4-ynoate
CID 44754800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate?
The IUPAC name of tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate (CID 87191102) is tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate.
What is the SMILES notation for tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate?
The canonical SMILES for tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate is CC(C)(C)OC(=O)C(N)CC(Br)CSSCC(Br)CC(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate?
The InChIKey is DTLOYSVUENHJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34Br2N2O4S2/c1-17(2,3)25-15(23)13(21)7-11(19)9-27-28-10-12(20)8-14(22)16(24)26-18(4,5)6/h11-14H,7-10,21-22H2,1-6H3.
What are the key properties of tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate?
tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate has a molecular weight of 566.42 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate is sourced from PubChem (CID 87191102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).