tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate

C20H24N4O3S — CID 176990555

IUPACtert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(S)[C@@H]1Nc2ncccc2NC1=O
InChIInChI=1S/C20H24N4O3S/c1-20(2,3)27-19(26)24-14(12-8-5-4-6-9-12)16(28)15-18(25)22-13-10-7-11-21-17(13)23-15/h4-11,14-16,28H,1-3H3,(H,21,23)(H,22,25)(H,24,26)/t14-,15-,16?/m0/s1
InChIKeyOWDLHGJUAPXOQE-KSCSMHSMSA-N
MW400.50 g/mol
LogP3.38
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate

tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate (PubChem CID 176990555) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate
PubChem CID176990555
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nametert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(S)[C@@H]1Nc2ncccc2NC1=O
InChIInChI=1S/C20H24N4O3S/c1-20(2,3)27-19(26)24-14(12-8-5-4-6-9-12)16(28)15-18(25)22-13-10-7-11-21-17(13)23-15/h4-11,14-16,28H,1-3H3,(H,21,23)(H,22,25)(H,24,26)/t14-,15-,16?/m0/s1
InChIKeyOWDLHGJUAPXOQE-KSCSMHSMSA-N
XLogP3.38
TPSA92.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
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CID 7010686
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate
CID 139048627
tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate
CID 135428657
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
acetylene;3-(1-amino-1-phenylpropan-2-yl)-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one;ethane;prop-1-yne
CID 176990375
tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate (CID 176990555) is tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(S)[C@@H]1Nc2ncccc2NC1=O.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate?
The InChIKey is OWDLHGJUAPXOQE-KSCSMHSMSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-20(2,3)27-19(26)24-14(12-8-5-4-6-9-12)16(28)15-18(25)22-13-10-7-11-21-17(13)23-15/h4-11,14-16,28H,1-3H3,(H,21,23)(H,22,25)(H,24,26)/t14-,15-,16?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate?
tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate has a molecular weight of 400.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate is sourced from PubChem (CID 176990555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).