tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate

C17H27N5O5 — CID 142034472

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate
SMILES[H]/N=C(\NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C17H27N5O5/c1-16(2,3)26-13(24)11(20-15(25)27-17(4,5)6)10-12(23)21-14(18)22-9-7-8-19-22/h7-9,11H,10H2,1-6H3,(H,20,25)(H2,18,21,23)/t11-/m0/s1
InChIKeySRJDSMGECZXQRF-NSHDSACASA-N
MW381.43 g/mol
LogP1.41
Rot. Bonds4

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate (PubChem CID 142034472) has the molecular formula C17H27N5O5 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate
PubChem CID142034472
Molecular FormulaC17H27N5O5
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate
SMILES[H]/N=C(\NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C17H27N5O5/c1-16(2,3)26-13(24)11(20-15(25)27-17(4,5)6)10-12(23)21-14(18)22-9-7-8-19-22/h7-9,11H,10H2,1-6H3,(H,20,25)(H2,18,21,23)/t11-/m0/s1
InChIKeySRJDSMGECZXQRF-NSHDSACASA-N
XLogP1.41
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate (CID 142034472) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate is [H]/N=C(\NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate?
The InChIKey is SRJDSMGECZXQRF-NSHDSACASA-N. The full InChI is InChI=1S/C17H27N5O5/c1-16(2,3)26-13(24)11(20-15(25)27-17(4,5)6)10-12(23)21-14(18)22-9-7-8-19-22/h7-9,11H,10H2,1-6H3,(H,20,25)(H2,18,21,23)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate has a molecular weight of 381.43 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(pyrazole-1-carboximidoylamino)butanoate is sourced from PubChem (CID 142034472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).