methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate

C14H16BrNO4 — CID 155817769

IUPACmethyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C14H16BrNO4/c1-3-8-20-14(18)16-12(13(17)19-2)9-10-4-6-11(15)7-5-10/h3-7,12H,1,8-9H2,2H3,(H,16,18)/t12-/m0/s1
InChIKeyVODHJTQIADUAGN-LBPRGKRZSA-N
MW342.19 g/mol
LogP2.45
Rot. Bonds6

About methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate

methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 155817769) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID155817769
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namemethyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C14H16BrNO4/c1-3-8-20-14(18)16-12(13(17)19-2)9-10-4-6-11(15)7-5-10/h3-7,12H,1,8-9H2,2H3,(H,16,18)/t12-/m0/s1
InChIKeyVODHJTQIADUAGN-LBPRGKRZSA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate
CID 11223170
methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
CID 123945198
methyl 3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]propanoate
CID 74075388
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate (CID 155817769) is methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is VODHJTQIADUAGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-8-20-14(18)16-12(13(17)19-2)9-10-4-6-11(15)7-5-10/h3-7,12H,1,8-9H2,2H3,(H,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate?
methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 342.19 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 155817769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).