(2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid

C21H23NO6 — CID 101487577

IUPAC(2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC[C@@H](CC1(c2ccccc2)OCCO1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C21H23NO6/c23-19(24)17(14-22-20(25)26-15-16-7-3-1-4-8-16)13-21(27-11-12-28-21)18-9-5-2-6-10-18/h1-10,17H,11-15H2,(H,22,25)(H,23,24)/t17-/m1/s1
InChIKeyPAAINNZLPNOCKY-QGZVFWFLSA-N
MW385.42 g/mol
LogP2.90
Rot. Bonds8

About (2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid

(2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 101487577) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID101487577
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC[C@@H](CC1(c2ccccc2)OCCO1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C21H23NO6/c23-19(24)17(14-22-20(25)26-15-16-7-3-1-4-8-16)13-21(27-11-12-28-21)18-9-5-2-6-10-18/h1-10,17H,11-15H2,(H,22,25)(H,23,24)/t17-/m1/s1
InChIKeyPAAINNZLPNOCKY-QGZVFWFLSA-N
XLogP2.90
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Cbz-trans-4-(aminomethyl)cyclohexanecarboxylic acid
CID 3723035
(S)-3-Benzyloxycarbonylamino-4-oxo-9-phenyl-nonanoic acid
CID 23645960
3-Benzyloxycarbonylamino-4-oxo-9-phenyl-nonanoic acid
CID 44379693
Tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 3543362
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 101254039
2-(3-Fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 22678165
(2S)-3-(3,4-difluorophenyl)-2-[({[(phenylmethyl)oxy]carbonyl}amino)methyl]propanoic acid
CID 58388234
(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66771528
(2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 67355034
(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 67355117
(2S)-2-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 67355452
(2R)-2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 67355507

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid (CID 101487577) is (2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC[C@@H](CC1(c2ccccc2)OCCO1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PAAINNZLPNOCKY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23NO6/c23-19(24)17(14-22-20(25)26-15-16-7-3-1-4-8-16)13-21(27-11-12-28-21)18-9-5-2-6-10-18/h1-10,17H,11-15H2,(H,22,25)(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
(2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 101487577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).