(2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid

C18H23N3O11 — CID 154477263

IUPAC(2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@](OCC(=O)OCc1ccc([N+](=O)[O-])cc1)(C(=O)O)C(O)C(N)=O
InChIInChI=1S/C18H23N3O11/c1-17(2,3)32-16(27)20-18(15(25)26,13(23)14(19)24)31-9-12(22)30-8-10-4-6-11(7-5-10)21(28)29/h4-7,13,23H,8-9H2,1-3H3,(H2,19,24)(H,20,27)(H,25,26)/t13?,18-/m1/s1
InChIKeyJXNZKHRGJHUFIW-PQJIZZRHSA-N
MW457.39 g/mol
LogP-0.19
Rot. Bonds10

About (2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid

(2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 154477263) has the molecular formula C18H23N3O11 and a molecular weight of 457.39 g/mol. Its IUPAC name is (2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid
PubChem CID154477263
Molecular FormulaC18H23N3O11
Molecular Weight457.39 g/mol
Exact Mass457.13
IUPAC Name(2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@](OCC(=O)OCc1ccc([N+](=O)[O-])cc1)(C(=O)O)C(O)C(N)=O
InChIInChI=1S/C18H23N3O11/c1-17(2,3)32-16(27)20-18(15(25)26,13(23)14(19)24)31-9-12(22)30-8-10-4-6-11(7-5-10)21(28)29/h4-7,13,23H,8-9H2,1-3H3,(H2,19,24)(H,20,27)(H,25,26)/t13?,18-/m1/s1
InChIKeyJXNZKHRGJHUFIW-PQJIZZRHSA-N
XLogP-0.19
TPSA217.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
CID 70417354
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
(4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
CID 13489005
1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
CID 70069192
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid
CID 88704855
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
(4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14061052
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid (CID 154477263) is (2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)N[C@](OCC(=O)OCc1ccc([N+](=O)[O-])cc1)(C(=O)O)C(O)C(N)=O.
What is the InChIKey of (2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid?
The InChIKey is JXNZKHRGJHUFIW-PQJIZZRHSA-N. The full InChI is InChI=1S/C18H23N3O11/c1-17(2,3)32-16(27)20-18(15(25)26,13(23)14(19)24)31-9-12(22)30-8-10-4-6-11(7-5-10)21(28)29/h4-7,13,23H,8-9H2,1-3H3,(H2,19,24)(H,20,27)(H,25,26)/t13?,18-/m1/s1.
What are the key properties of (2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid?
(2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 457.39 g/mol, XLogP of -0.19, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 154477263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).