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

C21H30N2O6 — CID 54229060

IUPAC2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](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)/t17?,18-/m0/s1
InChIKeyQHXUYFFSSPAUKC-ZVAWYAOSSA-N
MW406.48 g/mol
LogP2.42
Rot. Bonds10

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

2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid (PubChem CID 54229060) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid
PubChem CID54229060
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](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)/t17?,18-/m0/s1
InChIKeyQHXUYFFSSPAUKC-ZVAWYAOSSA-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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Related Compounds

2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid
CID 54372025
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 96552658
benzyl 2-[(2-aminopropanoylamino)methyl]piperidine-1-carboxylate
CID 77143732
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552
benzyl 2-(3-hydroxypentyl)pyrrolidine-1-carboxylate
CID 10493800
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 66564501
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid (CID 54229060) is 2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid is CC(C)C[C@H](OCC1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid?
The InChIKey is QHXUYFFSSPAUKC-ZVAWYAOSSA-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)/t17?,18-/m0/s1.
What are the key properties of 2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid?
2-[[(2S)-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-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid is sourced from PubChem (CID 54229060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).