(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

C21H30N2O7 — CID 23519193

IUPAC(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCC(=O)N1CCOCC1
InChIInChI=1S/C21H30N2O7/c1-21(2,3)30-20(26)22-17(14-28-13-16-7-5-4-6-8-16)19(25)29-15-18(24)23-9-11-27-12-10-23/h4-8,17H,9-15H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyVCBHCFYVRNRYDM-KRWDZBQOSA-N
MW422.48 g/mol
LogP1.50
Rot. Bonds8

About (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (PubChem CID 23519193) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
PubChem CID23519193
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCC(=O)N1CCOCC1
InChIInChI=1S/C21H30N2O7/c1-21(2,3)30-20(26)22-17(14-28-13-16-7-5-4-6-8-16)19(25)29-15-18(24)23-9-11-27-12-10-23/h4-8,17H,9-15H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyVCBHCFYVRNRYDM-KRWDZBQOSA-N
XLogP1.50
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate with MolForge

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2R)-1-[3-(hydroxymethyl)morpholin-4-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 67969437
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 18396335
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (CID 23519193) is (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCC(=O)N1CCOCC1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The InChIKey is VCBHCFYVRNRYDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-21(2,3)30-20(26)22-17(14-28-13-16-7-5-4-6-8-16)19(25)29-15-18(24)23-9-11-27-12-10-23/h4-8,17H,9-15H2,1-3H3,(H,22,26)/t17-/m0/s1.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate has a molecular weight of 422.48 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 23519193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).