4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate

C13H15N2O7- — CID 7025313

IUPAC4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O7/c16-7-10(14-11(17)5-6-12(18)19)13(20)8-1-3-9(4-2-8)15(21)22/h1-4,10,13,16,20H,5-7H2,(H,14,17)(H,18,19)/p-1/t10-,13-/m1/s1
InChIKeyVFAMVSYUKUIFGL-ZWNOBZJWSA-M
MW311.27 g/mol
LogP-1.36
Rot. Bonds8

About 4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate

4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate (PubChem CID 7025313) has the molecular formula C13H15N2O7- and a molecular weight of 311.27 g/mol. Its IUPAC name is 4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
PubChem CID7025313
Molecular FormulaC13H15N2O7-
Molecular Weight311.27 g/mol
Exact Mass311.09
IUPAC Name4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O7/c16-7-10(14-11(17)5-6-12(18)19)13(20)8-1-3-9(4-2-8)15(21)22/h1-4,10,13,16,20H,5-7H2,(H,14,17)(H,18,19)/p-1/t10-,13-/m1/s1
InChIKeyVFAMVSYUKUIFGL-ZWNOBZJWSA-M
XLogP-1.36
TPSA152.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
CID 11685853
N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide
CID 11664006
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555925
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19539639
tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate
CID 154444535
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521685

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of 4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate (CID 7025313) is 4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate is O=C([O-])CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate?
The InChIKey is VFAMVSYUKUIFGL-ZWNOBZJWSA-M. The full InChI is InChI=1S/C13H16N2O7/c16-7-10(14-11(17)5-6-12(18)19)13(20)8-1-3-9(4-2-8)15(21)22/h1-4,10,13,16,20H,5-7H2,(H,14,17)(H,18,19)/p-1/t10-,13-/m1/s1.
What are the key properties of 4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate?
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate has a molecular weight of 311.27 g/mol, XLogP of -1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 7025313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).