methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate

C22H34N2O5 — CID 11774143

IUPACmethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC
InChIInChI=1S/C22H34N2O5/c1-13(2)11-18(22(27)29-8)23-20(25)17-10-9-16(12-19(17)28-7)21(26)24(14(3)4)15(5)6/h9-10,12-15,18H,11H2,1-8H3,(H,23,25)/t18-/m0/s1
InChIKeyJWRGNFHTVQYFTF-SFHVURJKSA-N
MW406.52 g/mol
LogP3.27
Rot. Bonds9

About methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate (PubChem CID 11774143) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate
PubChem CID11774143
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Namemethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC
InChIInChI=1S/C22H34N2O5/c1-13(2)11-18(22(27)29-8)23-20(25)17-10-9-16(12-19(17)28-7)21(26)24(14(3)4)15(5)6/h9-10,12-15,18H,11H2,1-8H3,(H,23,25)/t18-/m0/s1
InChIKeyJWRGNFHTVQYFTF-SFHVURJKSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Ethoxy-benzoylamino)-acetic acid
CID 748023
2-[(2-Methoxyphenyl)formamido]acetic acid
CID 791250
(S)-2-(4-Diisopropylcarbamoyl-2-isopropoxy-benzoylamino)-4-methyl-pentanoic acid methyl ester
CID 11316476
Terephthalamide scaffold, 10
CID 11750522
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dimethoxybenzamide
CID 5323845
2-{[(2-Methoxy-1-methylethyl)amino]carbonyl}phenyl acetate
CID 2905306
(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706016
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-[(2-ethoxybenzoyl)amino]acetate
CID 2363865
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-2,3-dimethoxy-benzamide
CID 14416349
HMB-Val-Ser-Leu-VE
CID 11752486
Benzamide, N-((dimethylcarbamoyl)methyl)-o-methoxy-
CID 199585
N-(3-Methoxybenzoyl)glycine
CID 585524

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate (CID 11774143) is methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC.
What is the InChIKey of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate?
The InChIKey is JWRGNFHTVQYFTF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-13(2)11-18(22(27)29-8)23-20(25)17-10-9-16(12-19(17)28-7)21(26)24(14(3)4)15(5)6/h9-10,12-15,18H,11H2,1-8H3,(H,23,25)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate has a molecular weight of 406.52 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxybenzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11774143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).