(2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid

C20H30N2O5 — CID 122100135

IUPAC(2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)N1CCCC1c1ccc(OC)cc1OC)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-5-13(2)19(20(24)25)21-12-18(23)22-10-6-7-16(22)15-9-8-14(26-3)11-17(15)27-4/h8-9,11,13,16,19,21H,5-7,10,12H2,1-4H3,(H,24,25)/t13-,16?,19-/m0/s1
InChIKeyCVVJAXGLHHBMHL-BHPDKXSNSA-N
MW378.47 g/mol
LogP2.46
Rot. Bonds9

About (2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122100135) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122100135
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)N1CCCC1c1ccc(OC)cc1OC)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-5-13(2)19(20(24)25)21-12-18(23)22-10-6-7-16(22)15-9-8-14(26-3)11-17(15)27-4/h8-9,11,13,16,19,21H,5-7,10,12H2,1-4H3,(H,24,25)/t13-,16?,19-/m0/s1
InChIKeyCVVJAXGLHHBMHL-BHPDKXSNSA-N
XLogP2.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46411403
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60503715
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8636358
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
(3R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92602872
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380
ethyl N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 55683726
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8598631

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122100135) is (2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)N1CCCC1c1ccc(OC)cc1OC)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is CVVJAXGLHHBMHL-BHPDKXSNSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-5-13(2)19(20(24)25)21-12-18(23)22-10-6-7-16(22)15-9-8-14(26-3)11-17(15)27-4/h8-9,11,13,16,19,21H,5-7,10,12H2,1-4H3,(H,24,25)/t13-,16?,19-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122100135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).