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

C16H23NO5 — CID 6992573

IUPAC(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid
SMILESC[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11-,13+/m0/s1
InChIKeyCTXPLTPDOISPTE-WCQYABFASA-N
MW309.36 g/mol
LogP2.57
Rot. Bonds6

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

(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid (PubChem CID 6992573) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid
PubChem CID6992573
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid
SMILESC[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11-,13+/m0/s1
InChIKeyCTXPLTPDOISPTE-WCQYABFASA-N
XLogP2.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid?
The IUPAC name of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid (CID 6992573) is (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid?
The canonical SMILES for (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid is C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid?
The InChIKey is CTXPLTPDOISPTE-WCQYABFASA-N. The full InChI is InChI=1S/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11-,13+/m0/s1.
What are the key properties of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid?
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 6992573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).