methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate

C18H24BrNO4 — CID 124865153

IUPACmethyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate
SMILESCOC(=O)[C@H](CCOC(C)C)NC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H24BrNO4/c1-11(2)24-9-8-16(18(22)23-3)20-17(21)15-10-14(15)12-4-6-13(19)7-5-12/h4-7,11,14-16H,8-10H2,1-3H3,(H,20,21)/t14-,15-,16-/m0/s1
InChIKeyWTIXYRYOLPSBFP-JYJNAYRXSA-N
MW398.30 g/mol
LogP3.03
Rot. Bonds8

About methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate

methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate (PubChem CID 124865153) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate
PubChem CID124865153
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Namemethyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate
SMILESCOC(=O)[C@H](CCOC(C)C)NC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H24BrNO4/c1-11(2)24-9-8-16(18(22)23-3)20-17(21)15-10-14(15)12-4-6-13(19)7-5-12/h4-7,11,14-16H,8-10H2,1-3H3,(H,20,21)/t14-,15-,16-/m0/s1
InChIKeyWTIXYRYOLPSBFP-JYJNAYRXSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate
CID 124865154
methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate
CID 124819236
methyl (3S)-3-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate
CID 124819235
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
2-(4-bromophenyl)-N-(1-methylsulfanylpropan-2-yl)cyclopropane-1-carboxamide
CID 75512145
cis-(1S,2R)-2-(4-bromophenyl)-N-ethoxycyclopropane-1-carboxamide
CID 94811517
cis-(1R,2S)-2-(4-bromophenyl)-N-methylcyclopropane-1-carboxamide
CID 129348369
methyl 3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95271586
2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide
CID 47089784
trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide
CID 94798725
methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 96564557
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
CID 59948655

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate?
The IUPAC name of methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate (CID 124865153) is methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate?
The canonical SMILES for methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate is COC(=O)[C@H](CCOC(C)C)NC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate?
The InChIKey is WTIXYRYOLPSBFP-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-11(2)24-9-8-16(18(22)23-3)20-17(21)15-10-14(15)12-4-6-13(19)7-5-12/h4-7,11,14-16H,8-10H2,1-3H3,(H,20,21)/t14-,15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate?
methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate has a molecular weight of 398.30 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-propan-2-yloxybutanoate is sourced from PubChem (CID 124865153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).