methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate

C18H19BrN2O3 — CID 1373152

IUPACmethyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
SMILESCOC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(C)=O
InChIInChI=1S/C18H19BrN2O3/c1-12(22)21-16-9-8-14(19)10-15(16)18(20-11-17(23)24-2)13-6-4-3-5-7-13/h3-10,18,20H,11H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyJHLYIQCREMGRSI-SFHVURJKSA-N
MW391.27 g/mol
LogP3.26
Rot. Bonds6

About methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate

methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate (PubChem CID 1373152) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
PubChem CID1373152
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Namemethyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
SMILESCOC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(C)=O
InChIInChI=1S/C18H19BrN2O3/c1-12(22)21-16-9-8-14(19)10-15(16)18(20-11-17(23)24-2)13-6-4-3-5-7-13/h3-10,18,20H,11H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyJHLYIQCREMGRSI-SFHVURJKSA-N
XLogP3.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354246
methyl 2-[[(R)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354248
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
CID 3108120
methyl 2-[[(R)-(2-acetamido-5-chlorophenyl)-phenylmethyl]amino]acetate
CID 788320
methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
CID 3108128
methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
CID 5023875
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate
CID 3108122
ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1373172
N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide
CID 1162899
ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1116695
methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 124740111
methyl 2-[[(R)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 124740110

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate (CID 1373152) is methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate is COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(C)=O.
What is the InChIKey of methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate?
The InChIKey is JHLYIQCREMGRSI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-12(22)21-16-9-8-14(19)10-15(16)18(20-11-17(23)24-2)13-6-4-3-5-7-13/h3-10,18,20H,11H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate?
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate has a molecular weight of 391.27 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate is sourced from PubChem (CID 1373152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).