methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate

C24H30BrNO4 — CID 67484389

IUPACmethyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc([C@@H](CCCCCCO)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H30BrNO4/c1-30-23(28)15-16-26-24(29)20-9-7-18(8-10-20)22(6-4-2-3-5-17-27)19-11-13-21(25)14-12-19/h7-14,22,27H,2-6,15-17H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeyFTKANRBDVYWNGY-JOCHJYFZSA-N
MW476.41 g/mol
LogP4.82
Rot. Bonds12

About methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate

methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate (PubChem CID 67484389) has the molecular formula C24H30BrNO4 and a molecular weight of 476.41 g/mol. Its IUPAC name is methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate
PubChem CID67484389
Molecular FormulaC24H30BrNO4
Molecular Weight476.41 g/mol
Exact Mass475.14
IUPAC Namemethyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc([C@@H](CCCCCCO)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H30BrNO4/c1-30-23(28)15-16-26-24(29)20-9-7-18(8-10-20)22(6-4-2-3-5-17-27)19-11-13-21(25)14-12-19/h7-14,22,27H,2-6,15-17H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeyFTKANRBDVYWNGY-JOCHJYFZSA-N
XLogP4.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
CID 67485632
methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate
CID 67485995
propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate
CID 51256412
methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate
CID 67485224
4-bromo-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862163
(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate
CID 26687697
4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide
CID 40790967
4-bromo-N-hexadecylbenzamide
CID 54791037
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
methyl 4-benzamidobutanoate
CID 13197711
[2-(dimethylamino)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574417

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate (CID 67484389) is methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc([C@@H](CCCCCCO)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate?
The InChIKey is FTKANRBDVYWNGY-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30BrNO4/c1-30-23(28)15-16-26-24(29)20-9-7-18(8-10-20)22(6-4-2-3-5-17-27)19-11-13-21(25)14-12-19/h7-14,22,27H,2-6,15-17H2,1H3,(H,26,29)/t22-/m1/s1.
What are the key properties of methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate?
methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate has a molecular weight of 476.41 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67484389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).