(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid

C17H22BrNO6 — CID 67171014

IUPAC(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid
SMILESCC(=O)O[C@H](OC(=O)NC[C@H](Cc1cccc(Br)c1)C(=O)O)C(C)C
InChIInChI=1S/C17H22BrNO6/c1-10(2)16(24-11(3)20)25-17(23)19-9-13(15(21)22)7-12-5-4-6-14(18)8-12/h4-6,8,10,13,16H,7,9H2,1-3H3,(H,19,23)(H,21,22)/t13-,16+/m0/s1
InChIKeyVQEMFHSHMXSLEO-XJKSGUPXSA-N
MW416.27 g/mol
LogP2.96
Rot. Bonds8

About (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid

(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid (PubChem CID 67171014) has the molecular formula C17H22BrNO6 and a molecular weight of 416.27 g/mol. Its IUPAC name is (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid
PubChem CID67171014
Molecular FormulaC17H22BrNO6
Molecular Weight416.27 g/mol
Exact Mass415.06
IUPAC Name(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid
SMILESCC(=O)O[C@H](OC(=O)NC[C@H](Cc1cccc(Br)c1)C(=O)O)C(C)C
InChIInChI=1S/C17H22BrNO6/c1-10(2)16(24-11(3)20)25-17(23)19-9-13(15(21)22)7-12-5-4-6-14(18)8-12/h4-6,8,10,13,16H,7,9H2,1-3H3,(H,19,23)(H,21,22)/t13-,16+/m0/s1
InChIKeyVQEMFHSHMXSLEO-XJKSGUPXSA-N
XLogP2.96
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 67171883
(2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 67172578
(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid
CID 67171192
2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 53487185
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243234
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate
CID 44890952

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid (CID 67171014) is (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid is CC(=O)O[C@H](OC(=O)NC[C@H](Cc1cccc(Br)c1)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid?
The InChIKey is VQEMFHSHMXSLEO-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22BrNO6/c1-10(2)16(24-11(3)20)25-17(23)19-9-13(15(21)22)7-12-5-4-6-14(18)8-12/h4-6,8,10,13,16H,7,9H2,1-3H3,(H,19,23)(H,21,22)/t13-,16+/m0/s1.
What are the key properties of (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid?
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid has a molecular weight of 416.27 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid is sourced from PubChem (CID 67171014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).