1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid

C22H25N3O6S — CID 118953332

IUPAC1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)NCC(=O)N1c2ccccc2CC1C(=O)O)c1ccsc1
InChIInChI=1S/C22H25N3O6S/c1-22(2,3)31-21(30)24-18(14-8-9-32-12-14)19(27)23-11-17(26)25-15-7-5-4-6-13(15)10-16(25)20(28)29/h4-9,12,16,18H,10-11H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t16?,18-/m1/s1
InChIKeyUTWKFIGCNVHRSW-UHUGOGIASA-N
MW459.52 g/mol
LogP2.47
Rot. Bonds6

About 1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid

1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 118953332) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID118953332
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)NCC(=O)N1c2ccccc2CC1C(=O)O)c1ccsc1
InChIInChI=1S/C22H25N3O6S/c1-22(2,3)31-21(30)24-18(14-8-9-32-12-14)19(27)23-11-17(26)25-15-7-5-4-6-13(15)10-16(25)20(28)29/h4-9,12,16,18H,10-11H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t16?,18-/m1/s1
InChIKeyUTWKFIGCNVHRSW-UHUGOGIASA-N
XLogP2.47
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 110605984
(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid
CID 10338222
(2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 20716534
1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 130275852
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 130277110
(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 79264391
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 65270017
(2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 106330706
tert-butyl N-[3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]carbamate
CID 110427478
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid (CID 118953332) is 1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)NCC(=O)N1c2ccccc2CC1C(=O)O)c1ccsc1.
What is the InChIKey of 1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is UTWKFIGCNVHRSW-UHUGOGIASA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-22(2,3)31-21(30)24-18(14-8-9-32-12-14)19(27)23-11-17(26)25-15-7-5-4-6-13(15)10-16(25)20(28)29/h4-9,12,16,18H,10-11H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t16?,18-/m1/s1.
What are the key properties of 1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid?
1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 459.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 118953332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).