tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C17H27N5O5 — CID 57143438

IUPACtert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)/N=C(\N)n1cccn1)C(=O)OC(C)(C)C
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
LogP1.20
Rot. Bonds4

About tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 57143438) has the molecular formula C17H27N5O5 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID57143438
Molecular FormulaC17H27N5O5
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Nametert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)/N=C(\N)n1cccn1)C(=O)OC(C)(C)C
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
XLogP1.20
TPSA137.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 57143438) is tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)/N=C(\N)n1cccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
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)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 381.43 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 57143438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).