methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate

C17H24BrNO5 — CID 67061078

IUPACmethyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N(C(=O)OC(C)(C)C)C(C)Br
InChIInChI=1S/C17H24BrNO5/c1-11(18)19(16(22)24-17(2,3)4)14(15(21)23-5)10-12-6-8-13(20)9-7-12/h6-9,11,14,20H,10H2,1-5H3/t11?,14-/m0/s1
InChIKeyQHNXVEMQRSBDID-IAXJKZSUSA-N
MW402.29 g/mol
LogP3.45
Rot. Bonds5

About methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 67061078) has the molecular formula C17H24BrNO5 and a molecular weight of 402.29 g/mol. Its IUPAC name is methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID67061078
Molecular FormulaC17H24BrNO5
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Namemethyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N(C(=O)OC(C)(C)C)C(C)Br
InChIInChI=1S/C17H24BrNO5/c1-11(18)19(16(22)24-17(2,3)4)14(15(21)23-5)10-12-6-8-13(20)9-7-12/h6-9,11,14,20H,10H2,1-5H3/t11?,14-/m0/s1
InChIKeyQHNXVEMQRSBDID-IAXJKZSUSA-N
XLogP3.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 56601958
methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate
CID 172954496
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440
(2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22811500
methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 141073623
methyl (2S,3S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7032273
methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7072710
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate
CID 147619536

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 67061078) is methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)N(C(=O)OC(C)(C)C)C(C)Br.
What is the InChIKey of methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is QHNXVEMQRSBDID-IAXJKZSUSA-N. The full InChI is InChI=1S/C17H24BrNO5/c1-11(18)19(16(22)24-17(2,3)4)14(15(21)23-5)10-12-6-8-13(20)9-7-12/h6-9,11,14,20H,10H2,1-5H3/t11?,14-/m0/s1.
What are the key properties of methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 402.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 67061078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).