sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate

C26H22NNaO6S — CID 58814726

IUPACsodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate
SMILESCc1ccc(SCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C26H23NO6S.Na/c1-15-10-11-23(20(12-15)24(28)29)34-14-22(25(30)31)27-26(32)33-13-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21;/h2-12,21-22H,13-14H2,1H3,(H,27,32)(H,28,29)(H,30,31);/q;+1/p-1
InChIKeyBNCVGGVXBSMQDD-UHFFFAOYSA-M
MW499.52 g/mol
LogP0.45
Rot. Bonds8

About sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate

sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate (PubChem CID 58814726) has the molecular formula C26H22NNaO6S and a molecular weight of 499.52 g/mol. Its IUPAC name is sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate.

Molecular Properties

Compound Namesodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate
PubChem CID58814726
Molecular FormulaC26H22NNaO6S
Molecular Weight499.52 g/mol
Exact Mass499.11
IUPAC Namesodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate
SMILESCc1ccc(SCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C26H23NO6S.Na/c1-15-10-11-23(20(12-15)24(28)29)34-14-22(25(30)31)27-26(32)33-13-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21;/h2-12,21-22H,13-14H2,1H3,(H,27,32)(H,28,29)(H,30,31);/q;+1/p-1
InChIKeyBNCVGGVXBSMQDD-UHFFFAOYSA-M
XLogP0.45
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10767911
(2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10555002
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 113244865
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate?
The IUPAC name of sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate (CID 58814726) is sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate.
What is the SMILES notation for sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate?
The canonical SMILES for sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate is Cc1ccc(SCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate?
The InChIKey is BNCVGGVXBSMQDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23NO6S.Na/c1-15-10-11-23(20(12-15)24(28)29)34-14-22(25(30)31)27-26(32)33-13-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21;/h2-12,21-22H,13-14H2,1H3,(H,27,32)(H,28,29)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate?
sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate has a molecular weight of 499.52 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate is sourced from PubChem (CID 58814726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).