tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate

C20H32N4O3S — CID 170031722

IUPACtert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C[C@H](N)[C@H](NC(S)Nc2cccc3c2CCO3)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N4O3S/c1-12-10-14(21)16(11-24(12)19(25)27-20(2,3)4)23-18(28)22-15-6-5-7-17-13(15)8-9-26-17/h5-7,12,14,16,18,22-23,28H,8-11,21H2,1-4H3/t12-,14+,16-,18?/m1/s1
InChIKeyBKSSRTSHTVBKPO-BUZLZWBJSA-N
MW408.57 g/mol
LogP2.56
Rot. Bonds4

About tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate

tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 170031722) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate
PubChem CID170031722
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Nametert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C[C@H](N)[C@H](NC(S)Nc2cccc3c2CCO3)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N4O3S/c1-12-10-14(21)16(11-24(12)19(25)27-20(2,3)4)23-18(28)22-15-6-5-7-17-13(15)8-9-26-17/h5-7,12,14,16,18,22-23,28H,8-11,21H2,1-4H3/t12-,14+,16-,18?/m1/s1
InChIKeyBKSSRTSHTVBKPO-BUZLZWBJSA-N
XLogP2.56
TPSA88.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate
CID 170031712
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate
CID 170030621
(2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165163549
tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 170030630
tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate
CID 156812573
tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate
CID 170379619
tert-butyl (2S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylpiperazine-1-carboxylate
CID 97176952
2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 156571981
tert-butyl (2R,3R,4R)-3-[[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethylpiperidine-1-carboxylate
CID 124881493
tert-butyl (2S,3R,4R)-3-[[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethylpiperidine-1-carboxylate
CID 124881497
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate (CID 170031722) is tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate is C[C@@H]1C[C@H](N)[C@H](NC(S)Nc2cccc3c2CCO3)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is BKSSRTSHTVBKPO-BUZLZWBJSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-12-10-14(21)16(11-24(12)19(25)27-20(2,3)4)23-18(28)22-15-6-5-7-17-13(15)8-9-26-17/h5-7,12,14,16,18,22-23,28H,8-11,21H2,1-4H3/t12-,14+,16-,18?/m1/s1.
What are the key properties of tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 170031722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).