tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C18H30N2O5 — CID 171356130

IUPACtert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NC1CC1
InChIInChI=1S/C18H30N2O5/c1-11(14(21)19-12-8-9-12)10-13(15(22)24-17(2,3)4)20-16(23)25-18(5,6)7/h12-13H,1,8-10H2,2-7H3,(H,19,21)(H,20,23)/t13-/m0/s1
InChIKeyBGQGPXSVPDQMMO-ZDUSSCGKSA-N
MW354.45 g/mol
LogP2.45
Rot. Bonds6

About tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 171356130) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID171356130
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Nametert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NC1CC1
InChIInChI=1S/C18H30N2O5/c1-11(14(21)19-12-8-9-12)10-13(15(22)24-17(2,3)4)20-16(23)25-18(5,6)7/h12-13H,1,8-10H2,2-7H3,(H,19,21)(H,20,23)/t13-/m0/s1
InChIKeyBGQGPXSVPDQMMO-ZDUSSCGKSA-N
XLogP2.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 171356130) is tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NC1CC1.
What is the InChIKey of tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is BGQGPXSVPDQMMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-11(14(21)19-12-8-9-12)10-13(15(22)24-17(2,3)4)20-16(23)25-18(5,6)7/h12-13H,1,8-10H2,2-7H3,(H,19,21)(H,20,23)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 354.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 171356130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).