methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate

C16H21BrN2O4 — CID 146148485

IUPACmethyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate
SMILESCOC(=O)C(C)C1(NC(=O)[C@@H](N)Cc2ccc(O)c(Br)c2)CC1
InChIInChI=1S/C16H21BrN2O4/c1-9(15(22)23-2)16(5-6-16)19-14(21)12(18)8-10-3-4-13(20)11(17)7-10/h3-4,7,9,12,20H,5-6,8,18H2,1-2H3,(H,19,21)/t9?,12-/m0/s1
InChIKeyVGWATAYLKZDOIW-ACGXKRRESA-N
MW385.26 g/mol
LogP1.48
Rot. Bonds6

About methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate

methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate (PubChem CID 146148485) has the molecular formula C16H21BrN2O4 and a molecular weight of 385.26 g/mol. Its IUPAC name is methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate
PubChem CID146148485
Molecular FormulaC16H21BrN2O4
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Namemethyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate
SMILESCOC(=O)C(C)C1(NC(=O)[C@@H](N)Cc2ccc(O)c(Br)c2)CC1
InChIInChI=1S/C16H21BrN2O4/c1-9(15(22)23-2)16(5-6-16)19-14(21)12(18)8-10-3-4-13(20)11(17)7-10/h3-4,7,9,12,20H,5-6,8,18H2,1-2H3,(H,19,21)/t9?,12-/m0/s1
InChIKeyVGWATAYLKZDOIW-ACGXKRRESA-N
XLogP1.48
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate with MolForge

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Related Compounds

methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide
CID 61369463
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate
CID 114283726
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
2-amino-3-(4-hydroxyphenyl)-N-(1-methylcyclobutyl)propanamide
CID 114350759
2-bromo-4-(2-methylpropyl)phenol;hydrobromide
CID 162312266

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate?
The IUPAC name of methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate (CID 146148485) is methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate.
What is the SMILES notation for methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate?
The canonical SMILES for methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate is COC(=O)C(C)C1(NC(=O)[C@@H](N)Cc2ccc(O)c(Br)c2)CC1.
What is the InChIKey of methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate?
The InChIKey is VGWATAYLKZDOIW-ACGXKRRESA-N. The full InChI is InChI=1S/C16H21BrN2O4/c1-9(15(22)23-2)16(5-6-16)19-14(21)12(18)8-10-3-4-13(20)11(17)7-10/h3-4,7,9,12,20H,5-6,8,18H2,1-2H3,(H,19,21)/t9?,12-/m0/s1.
What are the key properties of methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate?
methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate has a molecular weight of 385.26 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate is sourced from PubChem (CID 146148485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).