tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate

C18H21ClN4O3 — CID 174780174

IUPACtert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate
SMILES[H]/N=C(/C[C@H](C)NC(=O)c1ncc2cc(Cl)ccc2n1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClN4O3/c1-10(7-13(20)17(25)26-18(2,3)4)22-16(24)15-21-9-11-8-12(19)5-6-14(11)23-15/h5-6,8-10,20H,7H2,1-4H3,(H,22,24)/b20-13-/t10-/m0/s1
InChIKeyXWSBPOGELCQAAB-GKZQNMRQSA-N
MW376.84 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate

tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate (PubChem CID 174780174) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate
PubChem CID174780174
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Nametert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate
SMILES[H]/N=C(/C[C@H](C)NC(=O)c1ncc2cc(Cl)ccc2n1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClN4O3/c1-10(7-13(20)17(25)26-18(2,3)4)22-16(24)15-21-9-11-8-12(19)5-6-14(11)23-15/h5-6,8-10,20H,7H2,1-4H3,(H,22,24)/b20-13-/t10-/m0/s1
InChIKeyXWSBPOGELCQAAB-GKZQNMRQSA-N
XLogP3.15
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate 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 (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate?
The IUPAC name of tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate (CID 174780174) is tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate?
The canonical SMILES for tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate is [H]/N=C(/C[C@H](C)NC(=O)c1ncc2cc(Cl)ccc2n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate?
The InChIKey is XWSBPOGELCQAAB-GKZQNMRQSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-10(7-13(20)17(25)26-18(2,3)4)22-16(24)15-21-9-11-8-12(19)5-6-14(11)23-15/h5-6,8-10,20H,7H2,1-4H3,(H,22,24)/b20-13-/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate?
tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate has a molecular weight of 376.84 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate is sourced from PubChem (CID 174780174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).