2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide

C18H24N2O10 — CID 10274155

IUPAC2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide
SMILESCC(C)(C)OC(=O)C(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1[NH+]([O-])O
InChIInChI=1S/C18H24N2O10/c1-18(2,3)30-16(25)14(10-6-4-5-7-12(10)20(27)28)29-17(26)19-11(15(23)24)8-9-13(21)22/h4-7,11,14,20,27H,8-9H2,1-3H3,(H,19,26)(H,21,22)(H,23,24)/t11-,14?/m0/s1
InChIKeyZDAFNNQRQYZKCR-ZSOXZCCMSA-N
MW428.39 g/mol
LogP0.52
Rot. Bonds9

About 2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide

2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide (PubChem CID 10274155) has the molecular formula C18H24N2O10 and a molecular weight of 428.39 g/mol. Its IUPAC name is 2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide
PubChem CID10274155
Molecular FormulaC18H24N2O10
Molecular Weight428.39 g/mol
Exact Mass428.14
IUPAC Name2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide
SMILESCC(C)(C)OC(=O)C(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1[NH+]([O-])O
InChIInChI=1S/C18H24N2O10/c1-18(2,3)30-16(25)14(10-6-4-5-7-12(10)20(27)28)29-17(26)19-11(15(23)24)8-9-13(21)22/h4-7,11,14,20,27H,8-9H2,1-3H3,(H,19,26)(H,21,22)(H,23,24)/t11-,14?/m0/s1
InChIKeyZDAFNNQRQYZKCR-ZSOXZCCMSA-N
XLogP0.52
TPSA186.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide
CID 10292553
2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide
CID 10110818
(2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid
CID 22795574
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid
CID 10145847

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide (CID 10274155) is 2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide is CC(C)(C)OC(=O)C(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1[NH+]([O-])O.
What is the InChIKey of 2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide?
The InChIKey is ZDAFNNQRQYZKCR-ZSOXZCCMSA-N. The full InChI is InChI=1S/C18H24N2O10/c1-18(2,3)30-16(25)14(10-6-4-5-7-12(10)20(27)28)29-17(26)19-11(15(23)24)8-9-13(21)22/h4-7,11,14,20,27H,8-9H2,1-3H3,(H,19,26)(H,21,22)(H,23,24)/t11-,14?/m0/s1.
What are the key properties of 2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide?
2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 428.39 g/mol, XLogP of 0.52, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 10274155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).