(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid

C18H17NO5 — CID 58810779

IUPAC(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-12(20)24-16(18(22)23)15(13-8-4-2-5-9-13)19-17(21)14-10-6-3-7-11-14/h2-11,15-16H,1H3,(H,19,21)(H,22,23)/t15-,16+/m0/s1
InChIKeyREMKCICGSTZCMY-JKSUJKDBSA-N
MW327.34 g/mol
LogP2.17
Rot. Bonds6

About (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid

(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid (PubChem CID 58810779) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid
PubChem CID58810779
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-12(20)24-16(18(22)23)15(13-8-4-2-5-9-13)19-17(21)14-10-6-3-7-11-14/h2-11,15-16H,1H3,(H,19,21)(H,22,23)/t15-,16+/m0/s1
InChIKeyREMKCICGSTZCMY-JKSUJKDBSA-N
XLogP2.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid (CID 58810779) is (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid is CC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid?
The InChIKey is REMKCICGSTZCMY-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12(20)24-16(18(22)23)15(13-8-4-2-5-9-13)19-17(21)14-10-6-3-7-11-14/h2-11,15-16H,1H3,(H,19,21)(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid?
(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid is sourced from PubChem (CID 58810779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).