2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid

C18H32N2O6S3 — CID 59897238

IUPAC2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid
SMILESCSC(SC)(SC)[C@@]1(O)CC(NC(=O)OC(C)(C)C)C(C(NC(C)=O)C(=O)O)C1
InChIInChI=1S/C18H32N2O6S3/c1-10(21)19-13(14(22)23)11-8-17(25,18(27-5,28-6)29-7)9-12(11)20-15(24)26-16(2,3)4/h11-13,25H,8-9H2,1-7H3,(H,19,21)(H,20,24)(H,22,23)/t11?,12?,13?,17-/m0/s1
InChIKeyAOGOCOVZUQESGI-TWQBPCFXSA-N
MW468.66 g/mol
LogP2.35
Rot. Bonds8

About 2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid

2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid (PubChem CID 59897238) has the molecular formula C18H32N2O6S3 and a molecular weight of 468.66 g/mol. Its IUPAC name is 2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid
PubChem CID59897238
Molecular FormulaC18H32N2O6S3
Molecular Weight468.66 g/mol
Exact Mass468.14
IUPAC Name2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid
SMILESCSC(SC)(SC)[C@@]1(O)CC(NC(=O)OC(C)(C)C)C(C(NC(C)=O)C(=O)O)C1
InChIInChI=1S/C18H32N2O6S3/c1-10(21)19-13(14(22)23)11-8-17(25,18(27-5,28-6)29-7)9-12(11)20-15(24)26-16(2,3)4/h11-13,25H,8-9H2,1-7H3,(H,19,21)(H,20,24)(H,22,23)/t11?,12?,13?,17-/m0/s1
InChIKeyAOGOCOVZUQESGI-TWQBPCFXSA-N
XLogP2.35
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate
CID 22084267
(2S)-2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 129497624
2-[(1S,2R)-2-hydroxycyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 166728593
ethyl 2-acetamido-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclopentyl]acetate
CID 56981149
2-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123626881
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158473045
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[2-hydroxy-2-(oxiran-2-yl)cyclopropyl]carbamate
CID 59351920
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid
CID 127020869
(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 23241893
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 59575585
(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid?
The IUPAC name of 2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid (CID 59897238) is 2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid is CSC(SC)(SC)[C@@]1(O)CC(NC(=O)OC(C)(C)C)C(C(NC(C)=O)C(=O)O)C1.
What is the InChIKey of 2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid?
The InChIKey is AOGOCOVZUQESGI-TWQBPCFXSA-N. The full InChI is InChI=1S/C18H32N2O6S3/c1-10(21)19-13(14(22)23)11-8-17(25,18(27-5,28-6)29-7)9-12(11)20-15(24)26-16(2,3)4/h11-13,25H,8-9H2,1-7H3,(H,19,21)(H,20,24)(H,22,23)/t11?,12?,13?,17-/m0/s1.
What are the key properties of 2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid?
2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid has a molecular weight of 468.66 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid is sourced from PubChem (CID 59897238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).