methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate

C10H12N2O4 — CID 169444744

IUPACmethyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate
SMILES[2H]c1c([2H])c([N+](=O)[O-])c([2H])c([2H])c1C[C@H](N)C(=O)OC
InChIInChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3/t9-/m0/s1/i2D,3D,4D,5D
InChIKeyFUFUQQWIXMPZFU-RDCSSCFRSA-N
MW228.24 g/mol
LogP0.64
Rot. Bonds4

About methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate

methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate (PubChem CID 169444744) has the molecular formula C10H12N2O4 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate
PubChem CID169444744
Molecular FormulaC10H12N2O4
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate
SMILES[2H]c1c([2H])c([N+](=O)[O-])c([2H])c([2H])c1C[C@H](N)C(=O)OC
InChIInChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3/t9-/m0/s1/i2D,3D,4D,5D
InChIKeyFUFUQQWIXMPZFU-RDCSSCFRSA-N
XLogP0.64
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
(2S)-2-amino-1,1-dideuterio-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propan-1-ol
CID 169433357
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid
CID 171238309
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate (CID 169444744) is methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate is [2H]c1c([2H])c([N+](=O)[O-])c([2H])c([2H])c1C[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate?
The InChIKey is FUFUQQWIXMPZFU-RDCSSCFRSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3/t9-/m0/s1/i2D,3D,4D,5D.
What are the key properties of methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate?
methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate has a molecular weight of 228.24 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate is sourced from PubChem (CID 169444744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).