(3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate

C18H19BrN2O4 — CID 8575347

IUPAC(3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCOc1ccc(COC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1Br
InChIInChI=1S/C18H19BrN2O4/c1-24-16-8-7-13(9-14(16)19)11-25-17(22)15(21-18(20)23)10-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H3,20,21,23)/t15-/m0/s1
InChIKeyWIIVSIHRZCYQAW-HNNXBMFYSA-N
MW407.26 g/mol
LogP2.78
Rot. Bonds7

About (3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate

(3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8575347) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8575347
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name(3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCOc1ccc(COC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1Br
InChIInChI=1S/C18H19BrN2O4/c1-24-16-8-7-13(9-14(16)19)11-25-17(22)15(21-18(20)23)10-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H3,20,21,23)/t15-/m0/s1
InChIKeyWIIVSIHRZCYQAW-HNNXBMFYSA-N
XLogP2.78
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8895454
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-benzamido-3-phenylpropanoate
CID 46817744
3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
CID 116552604
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
CID 66057473
(2S)-2-(carbamoylamino)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 30475898
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11061089
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 123177284

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of (3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8575347) is (3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for (3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate is COc1ccc(COC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is WIIVSIHRZCYQAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-24-16-8-7-13(9-14(16)19)11-25-17(22)15(21-18(20)23)10-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H3,20,21,23)/t15-/m0/s1.
What are the key properties of (3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate?
(3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 407.26 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8575347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).