(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C21H28N2O7 — CID 102601946

IUPAC(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H28N2O7/c1-21(2,3)30-19(27)16-10-7-11-23(16)18(26)15(12-17(24)25)22-20(28)29-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,22,28)(H,24,25)/t15-,16-/m0/s1
InChIKeyMCCPEPMTBMAZAM-HOTGVXAUSA-N
MW420.46 g/mol
LogP2.09
Rot. Bonds7

About (3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 102601946) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID102601946
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H28N2O7/c1-21(2,3)30-19(27)16-10-7-11-23(16)18(26)15(12-17(24)25)22-20(28)29-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,22,28)(H,24,25)/t15-,16-/m0/s1
InChIKeyMCCPEPMTBMAZAM-HOTGVXAUSA-N
XLogP2.09
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 102601946) is (3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is MCCPEPMTBMAZAM-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-21(2,3)30-19(27)16-10-7-11-23(16)18(26)15(12-17(24)25)22-20(28)29-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,22,28)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 420.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 102601946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).