tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate

C23H30N4O4 — CID 140649396

IUPACtert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate
SMILESC=CC(C)[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)OC)cc2N)ccn1
InChIInChI=1S/C23H30N4O4/c1-7-14(2)20(27-22(29)31-23(3,4)5)19-12-15(10-11-25-19)17-9-8-16(13-18(17)24)26-21(28)30-6/h7-14,20H,1,24H2,2-6H3,(H,26,28)(H,27,29)/t14?,20-/m0/s1
InChIKeyCQVKGHSQFVEJMJ-LGTGAQBVSA-N
MW426.52 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate

tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate (PubChem CID 140649396) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate
PubChem CID140649396
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nametert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate
SMILESC=CC(C)[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)OC)cc2N)ccn1
InChIInChI=1S/C23H30N4O4/c1-7-14(2)20(27-22(29)31-23(3,4)5)19-12-15(10-11-25-19)17-9-8-16(13-18(17)24)26-21(28)30-6/h7-14,20H,1,24H2,2-6H3,(H,26,28)(H,27,29)/t14?,20-/m0/s1
InChIKeyCQVKGHSQFVEJMJ-LGTGAQBVSA-N
XLogP4.90
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 123340008
tert-butyl N-[(2R)-1-[4-(2-amino-4-pyridinyl)-3-methylanilino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 178001640
2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid
CID 129080451
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
[(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate
CID 167015590
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate
CID 129080430
tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate
CID 140649387
tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 123965117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate (CID 140649396) is tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate is C=CC(C)[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)OC)cc2N)ccn1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate?
The InChIKey is CQVKGHSQFVEJMJ-LGTGAQBVSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-7-14(2)20(27-22(29)31-23(3,4)5)19-12-15(10-11-25-19)17-9-8-16(13-18(17)24)26-21(28)30-6/h7-14,20H,1,24H2,2-6H3,(H,26,28)(H,27,29)/t14?,20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate?
tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate has a molecular weight of 426.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate is sourced from PubChem (CID 140649396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).