(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate

C36H36N2O7S2 — CID 157268778

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(N[C@H](CO)CS)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H17NO4S.C18H19NO3S/c20-17(21)16(10-24)19-18(22)23-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;20-9-12(11-23)19-18(21)22-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,15-16,24H,9-10H2,(H,19,22)(H,20,21);1-8,12,17,20,23H,9-11H2,(H,19,21)/t16-;12-/m01/s1
InChIKeyAYHJCMLFKVRCJR-GLRRQFSKSA-N
MW672.83 g/mol
LogP5.72
Rot. Bonds10

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate (PubChem CID 157268778) has the molecular formula C36H36N2O7S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
PubChem CID157268778
Molecular FormulaC36H36N2O7S2
Molecular Weight672.83 g/mol
Exact Mass672.20
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(N[C@H](CO)CS)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H17NO4S.C18H19NO3S/c20-17(21)16(10-24)19-18(22)23-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;20-9-12(11-23)19-18(21)22-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,15-16,24H,9-10H2,(H,19,22)(H,20,21);1-8,12,17,20,23H,9-11H2,(H,19,21)/t16-;12-/m01/s1
InChIKeyAYHJCMLFKVRCJR-GLRRQFSKSA-N
XLogP5.72
TPSA134.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 55.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2R)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 175757701
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 22629894
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51340618
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 155904032
9H-fluoren-9-ylmethyl N-(1-hydroxy-3-methoxypropan-2-yl)carbamate
CID 106182465

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate (CID 157268778) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate is O=C(N[C@@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(N[C@H](CO)CS)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is AYHJCMLFKVRCJR-GLRRQFSKSA-N. The full InChI is InChI=1S/C18H17NO4S.C18H19NO3S/c20-17(21)16(10-24)19-18(22)23-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;20-9-12(11-23)19-18(21)22-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,15-16,24H,9-10H2,(H,19,22)(H,20,21);1-8,12,17,20,23H,9-11H2,(H,19,21)/t16-;12-/m01/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 672.83 g/mol, XLogP of 5.72, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 157268778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).