benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H26N2O4 — CID 119049690

IUPACbenzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H26N2O4/c1-15(2)19(23-21(25)27-14-16-7-5-4-6-8-16)20(24)22-18-11-9-17(10-12-18)13-26-3/h4-12,15,19H,13-14H2,1-3H3,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKeyOIANJGMBZFXJMP-IBGZPJMESA-N
MW370.45 g/mol
LogP3.72
Rot. Bonds8

About benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 119049690) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID119049690
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namebenzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H26N2O4/c1-15(2)19(23-21(25)27-14-16-7-5-4-6-8-16)20(24)22-18-11-9-17(10-12-18)13-26-3/h4-12,15,19H,13-14H2,1-3H3,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKeyOIANJGMBZFXJMP-IBGZPJMESA-N
XLogP3.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
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methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
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benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 119049690) is benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate is COCc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OIANJGMBZFXJMP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15(2)19(23-21(25)27-14-16-7-5-4-6-8-16)20(24)22-18-11-9-17(10-12-18)13-26-3/h4-12,15,19H,13-14H2,1-3H3,(H,22,24)(H,23,25)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 370.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 119049690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).