2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid

C21H30N2O6 — CID 23316621

IUPAC2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid
SMILESCC(C)CC(OCC1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C21H30N2O6/c1-15(2)11-18(20(26)22-12-19(24)25)28-14-17-9-6-10-23(17)21(27)29-13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyQHXUYFFSSPAUKC-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.42
Rot. Bonds10

About 2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid

2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid (PubChem CID 23316621) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid
PubChem CID23316621
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid
SMILESCC(C)CC(OCC1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C21H30N2O6/c1-15(2)11-18(20(26)22-12-19(24)25)28-14-17-9-6-10-23(17)21(27)29-13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyQHXUYFFSSPAUKC-UHFFFAOYSA-N
XLogP2.42
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid (CID 23316621) is 2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid is CC(C)CC(OCC1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid?
The InChIKey is QHXUYFFSSPAUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-15(2)11-18(20(26)22-12-19(24)25)28-14-17-9-6-10-23(17)21(27)29-13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid?
2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid has a molecular weight of 406.48 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid is sourced from PubChem (CID 23316621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).