(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid

C21H25NO5 — CID 10317123

IUPAC(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22-17(16-12-8-5-9-13-16)18(19(23)24)26-14-15-10-6-4-7-11-15/h4-13,17-18H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-,18+/m0/s1
InChIKeyRPYBPNSJLCUOBD-ZWKOTPCHSA-N
MW371.43 g/mol
LogP3.92
Rot. Bonds7

About (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid

(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid (PubChem CID 10317123) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid
PubChem CID10317123
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22-17(16-12-8-5-9-13-16)18(19(23)24)26-14-15-10-6-4-7-11-15/h4-13,17-18H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-,18+/m0/s1
InChIKeyRPYBPNSJLCUOBD-ZWKOTPCHSA-N
XLogP3.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid?
The IUPAC name of (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid (CID 10317123) is (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid.
What is the SMILES notation for (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid?
The canonical SMILES for (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid?
The InChIKey is RPYBPNSJLCUOBD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22-17(16-12-8-5-9-13-16)18(19(23)24)26-14-15-10-6-4-7-11-15/h4-13,17-18H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid?
(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid is sourced from PubChem (CID 10317123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).