(2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid

C22H25NO4S — CID 154704337

IUPAC(2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(CCCCN[C@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25NO4S/c24-21(11-5-6-12-23-20(14-28)22(25)26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,19-20,23,28H,5-6,11-14H2,(H,25,26)/t20-/m1/s1
InChIKeyNYFALQOTHACNPV-HXUWFJFHSA-N
MW399.51 g/mol
LogP3.48
Rot. Bonds10

About (2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid

(2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid (PubChem CID 154704337) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid
PubChem CID154704337
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(CCCCN[C@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25NO4S/c24-21(11-5-6-12-23-20(14-28)22(25)26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,19-20,23,28H,5-6,11-14H2,(H,25,26)/t20-/m1/s1
InChIKeyNYFALQOTHACNPV-HXUWFJFHSA-N
XLogP3.48
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

22-(9H-fluoren-9-ylmethoxy)-8,15,22-trioxodocosanoic acid
CID 149410071
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 157199768
2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
CID 88558125
7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate
CID 175239648
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
9H-fluoren-9-ylmethyl 7-methyloctanoate
CID 167509149
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
CID 157268778
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
CID 122173776
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
2-[1-[10-(9H-fluoren-9-ylmethoxy)-2,10-dioxodecyl]cyclopentyl]acetic acid
CID 162244816

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid (CID 154704337) is (2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid is O=C(CCCCN[C@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is NYFALQOTHACNPV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25NO4S/c24-21(11-5-6-12-23-20(14-28)22(25)26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,19-20,23,28H,5-6,11-14H2,(H,25,26)/t20-/m1/s1.
What are the key properties of (2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid?
(2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 399.51 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 154704337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).