methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate

C22H24N2O5S — CID 12967892

IUPACmethyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H24N2O5S/c1-13(20(25)24-19(12-30)21(26)28-2)23-22(27)29-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19,30H,11-12H2,1-2H3,(H,23,27)(H,24,25)/t13-,19-/m0/s1
InChIKeySUQKYRDPVFHRHQ-DJJJIMSYSA-N
MW428.51 g/mol
LogP2.50
Rot. Bonds7

About methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate

methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate (PubChem CID 12967892) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
PubChem CID12967892
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H24N2O5S/c1-13(20(25)24-19(12-30)21(26)28-2)23-22(27)29-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19,30H,11-12H2,1-2H3,(H,23,27)(H,24,25)/t13-,19-/m0/s1
InChIKeySUQKYRDPVFHRHQ-DJJJIMSYSA-N
XLogP2.50
TPSA93.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
9H-fluoren-9-ylmethyl N-(1-sulfanylpropan-2-yl)carbamate
CID 20732098
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methoxybutanoic acid
CID 165447658
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118912877
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 135015195
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate (CID 12967892) is methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate is COC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate?
The InChIKey is SUQKYRDPVFHRHQ-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-13(20(25)24-19(12-30)21(26)28-2)23-22(27)29-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19,30H,11-12H2,1-2H3,(H,23,27)(H,24,25)/t13-,19-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate?
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate has a molecular weight of 428.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 12967892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).