methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H24BrNO4 — CID 175631413

IUPACmethyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C1C=CC(Br)=CC1C
InChIInChI=1S/C16H24BrNO4/c1-10-8-11(17)6-7-12(10)13(9-14(19)21-5)18-15(20)22-16(2,3)4/h6-8,10,12-13H,9H2,1-5H3,(H,18,20)/t10?,12?,13-/m0/s1
InChIKeyRSGYJRPFRFUOEN-GDKBPFBDSA-N
MW374.28 g/mol
LogP3.54
Rot. Bonds4

About methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 175631413) has the molecular formula C16H24BrNO4 and a molecular weight of 374.28 g/mol. Its IUPAC name is methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID175631413
Molecular FormulaC16H24BrNO4
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Namemethyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C1C=CC(Br)=CC1C
InChIInChI=1S/C16H24BrNO4/c1-10-8-11(17)6-7-12(10)13(9-14(19)21-5)18-15(20)22-16(2,3)4/h6-8,10,12-13H,9H2,1-5H3,(H,18,20)/t10?,12?,13-/m0/s1
InChIKeyRSGYJRPFRFUOEN-GDKBPFBDSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70270511
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18607834
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10891099
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
methyl (3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
CID 102152893

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 175631413) is methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C1C=CC(Br)=CC1C.
What is the InChIKey of methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RSGYJRPFRFUOEN-GDKBPFBDSA-N. The full InChI is InChI=1S/C16H24BrNO4/c1-10-8-11(17)6-7-12(10)13(9-14(19)21-5)18-15(20)22-16(2,3)4/h6-8,10,12-13H,9H2,1-5H3,(H,18,20)/t10?,12?,13-/m0/s1.
What are the key properties of methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 374.28 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 175631413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).