(3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H21BrN2O5 — CID 175427297

IUPAC(3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(N)c(Br)c1OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrN2O5/c1-8(18-14(20)23-15(2,3)4)13(19)22-12-10(21-5)7-6-9(17)11(12)16/h6-8H,17H2,1-5H3,(H,18,20)/t8-/m0/s1
InChIKeyUDXKNWBOYRRZDQ-QMMMGPOBSA-N
MW389.25 g/mol
LogP2.86
Rot. Bonds4

About (3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 175427297) has the molecular formula C15H21BrN2O5 and a molecular weight of 389.25 g/mol. Its IUPAC name is (3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID175427297
Molecular FormulaC15H21BrN2O5
Molecular Weight389.25 g/mol
Exact Mass388.06
IUPAC Name(3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(N)c(Br)c1OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrN2O5/c1-8(18-14(20)23-15(2,3)4)13(19)22-12-10(21-5)7-6-9(17)11(12)16/h6-8H,17H2,1-5H3,(H,18,20)/t8-/m0/s1
InChIKeyUDXKNWBOYRRZDQ-QMMMGPOBSA-N
XLogP2.86
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146315153
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
thiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 56997717
tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate
CID 156869532

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 175427297) is (3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(N)c(Br)c1OC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of (3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UDXKNWBOYRRZDQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H21BrN2O5/c1-8(18-14(20)23-15(2,3)4)13(19)22-12-10(21-5)7-6-9(17)11(12)16/h6-8H,17H2,1-5H3,(H,18,20)/t8-/m0/s1.
What are the key properties of (3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 389.25 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 175427297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).