(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid

C15H20N2O7 — CID 69143732

IUPAC(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESCC(C)(C)COC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H20N2O7/c1-15(2,3)8-24-14(21)16-10(13(19)20)6-9-4-5-12(18)11(7-9)17(22)23/h4-5,7,10,18H,6,8H2,1-3H3,(H,16,21)(H,19,20)/t10-/m0/s1
InChIKeyOMXZISZDXUYVDR-JTQLQIEISA-N
MW340.33 g/mol
LogP2.07
Rot. Bonds6

About (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid

(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid (PubChem CID 69143732) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
PubChem CID69143732
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESCC(C)(C)COC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H20N2O7/c1-15(2,3)8-24-14(21)16-10(13(19)20)6-9-4-5-12(18)11(7-9)17(22)23/h4-5,7,10,18H,6,8H2,1-3H3,(H,16,21)(H,19,20)/t10-/m0/s1
InChIKeyOMXZISZDXUYVDR-JTQLQIEISA-N
XLogP2.07
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 174898119
2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid
CID 69144223
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 160779487
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
(2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 101270284
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide
CID 176780162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid (CID 69143732) is (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid is CC(C)(C)COC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The InChIKey is OMXZISZDXUYVDR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N2O7/c1-15(2,3)8-24-14(21)16-10(13(19)20)6-9-4-5-12(18)11(7-9)17(22)23/h4-5,7,10,18H,6,8H2,1-3H3,(H,16,21)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid has a molecular weight of 340.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 69143732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).