trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

C27H31N3O5 — CID 142258756

About trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 142258756) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 142258756
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1ON[C@@H](C)C(N)=O
• InChI: InChI=1S/C27H31N3O5/c1-4-33-26(32)27(15-24(27)35-30-18(3)25(28)31)14-19-9-11-21(12-10-19)34-16-20-13-17(2)29-23-8-6-5-7-22(20)23/h5-13,18,24,30H,4,14-16H2,1-3H3,(H2,28,31)/t18-,24-,27-/m0/s1
• InChIKey: YIUJDWWBDZVVRW-HNEHEIDXSA-N
• XLogP: 3.38
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (CID 142258756) is trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1ON[C@@H](C)C(N)=O.

What is the InChIKey of trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The InChIKey is YIUJDWWBDZVVRW-HNEHEIDXSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-4-33-26(32)27(15-24(27)35-30-18(3)25(28)31)14-19-9-11-21(12-10-19)34-16-20-13-17(2)29-23-8-6-5-7-22(20)23/h5-13,18,24,30H,4,14-16H2,1-3H3,(H2,28,31)/t18-,24-,27-/m0/s1.

What are the key properties of trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 142258756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).