[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate

C16H20BrNO6 — CID 139369687

IUPAC[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
SMILESCOC(=O)[C@H](COC(=O)c1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrNO6/c1-16(2,3)24-15(21)18-12(14(20)22-4)9-23-13(19)10-5-7-11(17)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeySCKNRFQKYGBTNR-LBPRGKRZSA-N
MW402.24 g/mol
LogP2.67
Rot. Bonds5

About [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate

[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate (PubChem CID 139369687) has the molecular formula C16H20BrNO6 and a molecular weight of 402.24 g/mol. Its IUPAC name is [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
PubChem CID139369687
Molecular FormulaC16H20BrNO6
Molecular Weight402.24 g/mol
Exact Mass401.05
IUPAC Name[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
SMILESCOC(=O)[C@H](COC(=O)c1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrNO6/c1-16(2,3)24-15(21)18-12(14(20)22-4)9-23-13(19)10-5-7-11(17)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeySCKNRFQKYGBTNR-LBPRGKRZSA-N
XLogP2.67
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate 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

methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134258000
[2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid
CID 153332217
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115192
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
methyl (2S)-3-[3-(4-bromophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69321340
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate?
The IUPAC name of [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate (CID 139369687) is [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate.
What is the SMILES notation for [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate?
The canonical SMILES for [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate is COC(=O)[C@H](COC(=O)c1ccc(Br)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate?
The InChIKey is SCKNRFQKYGBTNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20BrNO6/c1-16(2,3)24-15(21)18-12(14(20)22-4)9-23-13(19)10-5-7-11(17)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,21)/t12-/m0/s1.
What are the key properties of [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate?
[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate has a molecular weight of 402.24 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate is sourced from PubChem (CID 139369687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).