tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate

C18H32BrNO6 — CID 151197114

IUPACtert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCBr)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32BrNO6/c1-16(2,3)24-13(21)12(10-11-19)20(14(22)25-17(4,5)6)15(23)26-18(7,8)9/h12H,10-11H2,1-9H3/t12-/m0/s1
InChIKeyNHNNDVGNWHRRHB-LBPRGKRZSA-N
MW438.36 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate (PubChem CID 151197114) has the molecular formula C18H32BrNO6 and a molecular weight of 438.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
PubChem CID151197114
Molecular FormulaC18H32BrNO6
Molecular Weight438.36 g/mol
Exact Mass437.14
IUPAC Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCBr)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32BrNO6/c1-16(2,3)24-13(21)12(10-11-19)20(14(22)25-17(4,5)6)15(23)26-18(7,8)9/h12H,10-11H2,1-9H3/t12-/m0/s1
InChIKeyNHNNDVGNWHRRHB-LBPRGKRZSA-N
XLogP4.65
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate
CID 101425111
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
CID 101202390
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
CID 170188445
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate
CID 12003938
[(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium
CID 123850825
tert-butyl 2-(aminomethyl)-4-bromobutanoate
CID 87721894

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate?
The IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate (CID 151197114) is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate?
The canonical SMILES for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate is CC(C)(C)OC(=O)[C@H](CCBr)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate?
The InChIKey is NHNNDVGNWHRRHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H32BrNO6/c1-16(2,3)24-13(21)12(10-11-19)20(14(22)25-17(4,5)6)15(23)26-18(7,8)9/h12H,10-11H2,1-9H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate?
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate has a molecular weight of 438.36 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate is sourced from PubChem (CID 151197114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).