ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate

C19H18N4O5 — CID 29093481

IUPACethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(N)=O)C(=O)[C@@]12c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C19H18N4O5/c1-3-27-16(25)13-9(2)23(8-12(20)24)17(26)19(13)11-7-5-4-6-10(11)14-15(19)22-18(21)28-14/h4-7H,3,8H2,1-2H3,(H2,20,24)(H2,21,22)/t19-/m0/s1
InChIKeyVVDPJMVHAQQJFM-IBGZPJMESA-N
MW382.38 g/mol
LogP0.69
Rot. Bonds4

About ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate

ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate (PubChem CID 29093481) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
PubChem CID29093481
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Nameethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(N)=O)C(=O)[C@@]12c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C19H18N4O5/c1-3-27-16(25)13-9(2)23(8-12(20)24)17(26)19(13)11-7-5-4-6-10(11)14-15(19)22-18(21)28-14/h4-7H,3,8H2,1-2H3,(H2,20,24)(H2,21,22)/t19-/m0/s1
InChIKeyVVDPJMVHAQQJFM-IBGZPJMESA-N
XLogP0.69
TPSA141.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4S)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 28697862
prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 28697868
prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29056106
benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29056089
benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29056079
ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate
CID 41397599
(3R)-2'-amino-1,6,6-trimethylspiro[5,7-dihydroindole-3,4'-indeno[2,1-d][1,3]oxazole]-2,4-dione
CID 29055361
ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
CID 122389598
diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1394847
methyl (4R)-2-amino-3-cyano-1'-(2-methoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266564
tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate
CID 17273820
3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate (CID 29093481) is ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate is CCOC(=O)C1=C(C)N(CC(N)=O)C(=O)[C@@]12c1ccccc1-c1oc(N)nc12.
What is the InChIKey of ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The InChIKey is VVDPJMVHAQQJFM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N4O5/c1-3-27-16(25)13-9(2)23(8-12(20)24)17(26)19(13)11-7-5-4-6-10(11)14-15(19)22-18(21)28-14/h4-7H,3,8H2,1-2H3,(H2,20,24)(H2,21,22)/t19-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate has a molecular weight of 382.38 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate is sourced from PubChem (CID 29093481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).