(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid

C16H26N2O5 — CID 71457506

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid
SMILESC=CC(=O)N1CCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C16H26N2O5/c1-5-13(19)18-8-6-11(7-9-18)10-12(14(20)21)17-15(22)23-16(2,3)4/h5,11-12H,1,6-10H2,2-4H3,(H,17,22)(H,20,21)/t12-/m0/s1
InChIKeyCMRDQXMTLBLUKL-LBPRGKRZSA-N
MW326.39 g/mol
LogP1.78
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid (PubChem CID 71457506) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid
PubChem CID71457506
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid
SMILESC=CC(=O)N1CCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C16H26N2O5/c1-5-13(19)18-8-6-11(7-9-18)10-12(14(20)21)17-15(22)23-16(2,3)4/h5,11-12H,1,6-10H2,2-4H3,(H,17,22)(H,20,21)/t12-/m0/s1
InChIKeyCMRDQXMTLBLUKL-LBPRGKRZSA-N
XLogP1.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid (CID 71457506) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid is C=CC(=O)N1CCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid?
The InChIKey is CMRDQXMTLBLUKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-5-13(19)18-8-6-11(7-9-18)10-12(14(20)21)17-15(22)23-16(2,3)4/h5,11-12H,1,6-10H2,2-4H3,(H,17,22)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid has a molecular weight of 326.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 71457506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).