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

C18H23N3O11 — CID 88704855

IUPAC(2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N(OCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)C(O)[C@H](N)C(=O)O
InChIInChI=1S/C18H23N3O11/c1-18(2,3)32-17(27)20(15(24)14(23)13(19)16(25)26)31-9-12(22)30-8-10-4-6-11(7-5-10)21(28)29/h4-7,13-14,23H,8-9,19H2,1-3H3,(H,25,26)/t13-,14?/m0/s1
InChIKeyKJOIOQBEIVVWMG-LSLKUGRBSA-N
MW457.39 g/mol
LogP0.11
Rot. Bonds9

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

(2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid (PubChem CID 88704855) has the molecular formula C18H23N3O11 and a molecular weight of 457.39 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid
PubChem CID88704855
Molecular FormulaC18H23N3O11
Molecular Weight457.39 g/mol
Exact Mass457.13
IUPAC Name(2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N(OCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)C(O)[C@H](N)C(=O)O
InChIInChI=1S/C18H23N3O11/c1-18(2,3)32-17(27)20(15(24)14(23)13(19)16(25)26)31-9-12(22)30-8-10-4-6-11(7-5-10)21(28)29/h4-7,13-14,23H,8-9,19H2,1-3H3,(H,25,26)/t13-,14?/m0/s1
InChIKeyKJOIOQBEIVVWMG-LSLKUGRBSA-N
XLogP0.11
TPSA208.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid
CID 154477263
1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
CID 70069192
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid
CID 121003968
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
(4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
CID 13489005
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
(4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
CID 70417354
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid (CID 88704855) is (2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N(OCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)C(O)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid?
The InChIKey is KJOIOQBEIVVWMG-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H23N3O11/c1-18(2,3)32-17(27)20(15(24)14(23)13(19)16(25)26)31-9-12(22)30-8-10-4-6-11(7-5-10)21(28)29/h4-7,13-14,23H,8-9,19H2,1-3H3,(H,25,26)/t13-,14?/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid?
(2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid has a molecular weight of 457.39 g/mol, XLogP of 0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid is sourced from PubChem (CID 88704855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).