(2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid

C19H29N3O7S — CID 15458135

IUPAC(2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)O/N=C(\C(=O)O)c1cccs1
InChIInChI=1S/C19H29N3O7S/c1-18(2,3)27-16(25)20-10-12(11-21-17(26)28-19(4,5)6)29-22-14(15(23)24)13-8-7-9-30-13/h7-9,12H,10-11H2,1-6H3,(H,20,25)(H,21,26)(H,23,24)/b22-14-
InChIKeyISSVOTIRFBCREQ-HMAPJEAMSA-N
MW443.52 g/mol
LogP2.97
Rot. Bonds8

About (2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid

(2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid (PubChem CID 15458135) has the molecular formula C19H29N3O7S and a molecular weight of 443.52 g/mol. Its IUPAC name is (2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name(2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid
PubChem CID15458135
Molecular FormulaC19H29N3O7S
Molecular Weight443.52 g/mol
Exact Mass443.17
IUPAC Name(2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)O/N=C(\C(=O)O)c1cccs1
InChIInChI=1S/C19H29N3O7S/c1-18(2,3)27-16(25)20-10-12(11-21-17(26)28-19(4,5)6)29-22-14(15(23)24)13-8-7-9-30-13/h7-9,12H,10-11H2,1-6H3,(H,20,25)(H,21,26)(H,23,24)/b22-14-
InChIKeyISSVOTIRFBCREQ-HMAPJEAMSA-N
XLogP2.97
TPSA135.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972522
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
CID 47082171
tert-butyl N-(3-amino-1-oxo-1-thiophen-2-ylpropan-2-yl)carbamate
CID 67508736
methyl (2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-thiophen-2-ylacetate
CID 22628599
tert-butyl N-[1-(thiophen-2-ylamino)propan-2-yl]carbamate
CID 90458389
tert-butyl N-[(2R)-2,3-dimethoxypropyl]carbamate
CID 87486747
tert-butyl N-[(2R)-3-[2-(2-hydroxyethoxy)phenyl]-2-methoxypropyl]carbamate
CID 58242020
tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
CID 71508403
(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]acetic acid
CID 88615804
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid?
The IUPAC name of (2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid (CID 15458135) is (2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for (2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for (2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid is CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)O/N=C(\C(=O)O)c1cccs1.
What is the InChIKey of (2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid?
The InChIKey is ISSVOTIRFBCREQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C19H29N3O7S/c1-18(2,3)27-16(25)20-10-12(11-21-17(26)28-19(4,5)6)29-22-14(15(23)24)13-8-7-9-30-13/h7-9,12H,10-11H2,1-6H3,(H,20,25)(H,21,26)(H,23,24)/b22-14-.
What are the key properties of (2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid?
(2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid has a molecular weight of 443.52 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 15458135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).