(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid

C19H26N2O6 — CID 93077885

IUPAC(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H]([C@H](NC(=O)OCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(25)21-10-9-14(11-21)15(16(22)23)20-17(24)26-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,24)(H,22,23)/t14-,15+/m1/s1
InChIKeyGOTDVVDTPQSRBJ-CABCVRRESA-N
MW378.43 g/mol
LogP2.62
Rot. Bonds5

About (2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid

(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 93077885) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID93077885
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H]([C@H](NC(=O)OCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(25)21-10-9-14(11-21)15(16(22)23)20-17(24)26-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,24)(H,22,23)/t14-,15+/m1/s1
InChIKeyGOTDVVDTPQSRBJ-CABCVRRESA-N
XLogP2.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid (CID 93077885) is (2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid is CC(C)(C)OC(=O)N1CC[C@@H]([C@H](NC(=O)OCc2ccccc2)C(=O)O)C1.
What is the InChIKey of (2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is GOTDVVDTPQSRBJ-CABCVRRESA-N. The full InChI is InChI=1S/C19H26N2O6/c1-19(2,3)27-18(25)21-10-9-14(11-21)15(16(22)23)20-17(24)26-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,24)(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid?
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 378.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 93077885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).