(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C21H21NO6S — CID 98006677

IUPAC(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H21NO6S/c23-19(24)9-10-29-12-18(20(25)26)22-21(27)28-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12H2,(H,22,27)(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyYKNUYRWJAGKPHE-GOSISDBHSA-N
MW415.47 g/mol
LogP3.19
Rot. Bonds9

About (2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 98006677) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is (2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID98006677
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H21NO6S/c23-19(24)9-10-29-12-18(20(25)26)22-21(27)28-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12H2,(H,22,27)(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyYKNUYRWJAGKPHE-GOSISDBHSA-N
XLogP3.19
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 118145911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 45139540
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
CID 103878789
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155271432
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-octadecanoyloxyethylsulfanyl)propanoic acid
CID 155271428
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2S)-5-deuteriooxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 175932295
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 98006677) is (2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(O)CCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is YKNUYRWJAGKPHE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21NO6S/c23-19(24)9-10-29-12-18(20(25)26)22-21(27)28-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12H2,(H,22,27)(H,23,24)(H,25,26)/t18-/m1/s1.
What are the key properties of (2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 415.47 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 98006677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).