(2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine

C21H25N3O6 — CID 91412337

IUPAC(2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine
SMILESCC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CON
InChIInChI=1S/C20H20N2O5.CH5NO/c1-12(23)21-10-18(19(24)25)22-20(26)27-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17;1-3-2/h2-9,17-18H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25);2H2,1H3/t18-;/m0./s1
InChIKeyHGROZXIUVDSUAB-FERBBOLQSA-N
MW415.45 g/mol
LogP1.62
Rot. Bonds6

About (2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine

(2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine (PubChem CID 91412337) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is (2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine.

Molecular Properties

Compound Name(2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine
PubChem CID91412337
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name(2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine
SMILESCC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CON
InChIInChI=1S/C20H20N2O5.CH5NO/c1-12(23)21-10-18(19(24)25)22-20(26)27-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17;1-3-2/h2-9,17-18H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25);2H2,1H3/t18-;/m0./s1
InChIKeyHGROZXIUVDSUAB-FERBBOLQSA-N
XLogP1.62
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid
CID 123134010
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methoxy-4,6-dioxohexanoic acid
CID 143400713
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine?
The IUPAC name of (2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine (CID 91412337) is (2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine.
What is the SMILES notation for (2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine?
The canonical SMILES for (2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine is CC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CON.
What is the InChIKey of (2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine?
The InChIKey is HGROZXIUVDSUAB-FERBBOLQSA-N. The full InChI is InChI=1S/C20H20N2O5.CH5NO/c1-12(23)21-10-18(19(24)25)22-20(26)27-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17;1-3-2/h2-9,17-18H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25);2H2,1H3/t18-;/m0./s1.
What are the key properties of (2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine?
(2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine has a molecular weight of 415.45 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine is sourced from PubChem (CID 91412337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).