benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate

C21H24N2O4 — CID 9209593

IUPACbenzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1
InChIInChI=1S/C21H24N2O4/c1-14(2)19(23-21(26)27-13-16-8-5-4-6-9-16)20(25)22-18-11-7-10-17(12-18)15(3)24/h4-12,14,19H,13H2,1-3H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeySYCOHRWVDADCDB-IBGZPJMESA-N
MW368.43 g/mol
LogP3.78
Rot. Bonds7

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

benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 9209593) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID9209593
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namebenzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1
InChIInChI=1S/C21H24N2O4/c1-14(2)19(23-21(26)27-13-16-8-5-4-6-9-16)20(25)22-18-11-7-10-17(12-18)15(3)24/h4-12,14,19H,13H2,1-3H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeySYCOHRWVDADCDB-IBGZPJMESA-N
XLogP3.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate
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benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
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2-acetamido-N-(3-acetylphenyl)-3-methylbutanamide
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benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 9209593) is benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(=O)c1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1.
What is the InChIKey of benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SYCOHRWVDADCDB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14(2)19(23-21(26)27-13-16-8-5-4-6-9-16)20(25)22-18-11-7-10-17(12-18)15(3)24/h4-12,14,19H,13H2,1-3H3,(H,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 368.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 9209593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).