methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C20H36N2O6 — CID 20586301

IUPACmethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O6/c1-8-12(9-2)16(21-11(3)23)15-14(22-19(26)28-20(4,5)6)10-13(17(15)24)18(25)27-7/h12-17,24H,8-10H2,1-7H3,(H,21,23)(H,22,26)/t13-,14+,15+,16-,17+/m0/s1
InChIKeyYMZFCNQNTWLIEW-JZAWBGDQSA-N
MW400.52 g/mol
LogP1.99
Rot. Bonds7

About methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 20586301) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID20586301
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Namemethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O6/c1-8-12(9-2)16(21-11(3)23)15-14(22-19(26)28-20(4,5)6)10-13(17(15)24)18(25)27-7/h12-17,24H,8-10H2,1-7H3,(H,21,23)(H,22,26)/t13-,14+,15+,16-,17+/m0/s1
InChIKeyYMZFCNQNTWLIEW-JZAWBGDQSA-N
XLogP1.99
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,3S,4R)-2-hydroxy-3-[(2S)-3-methylpentan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 118907301
methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
CID 73012103
methyl (1S,2S,3R,4R)-3-[(1R,2S)-1-amino-2-methoxy-2-methylpentyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23563635
methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate
CID 123520214
ethyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-amino-2-hydroxycyclopentane-1-carboxylate
CID 20586261
ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
CID 165178809
propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride
CID 165178810
actinium;[2-ethyl-1-[(1R,2S,3S,5R)-2-hydroxy-3-methoxycarbonyl-5-methylcyclopentyl]butyl]azanide
CID 59063038
(1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;methyl (1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 157480163
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
[(2R)-2-(1-acetamido-2-methylpropyl)-3-hydroxy-4-methoxycarbonylcyclopentyl]azanide;tungsten
CID 59893914
methyl (3aR,4R,6S,6aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
CID 10522092

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 20586301) is methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is YMZFCNQNTWLIEW-JZAWBGDQSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-8-12(9-2)16(21-11(3)23)15-14(22-19(26)28-20(4,5)6)10-13(17(15)24)18(25)27-7/h12-17,24H,8-10H2,1-7H3,(H,21,23)(H,22,26)/t13-,14+,15+,16-,17+/m0/s1.
What are the key properties of methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 20586301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).