benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate

C22H27N3O4 — CID 2412972

IUPACbenzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H27N3O4/c1-4-15(2)20(25-22(28)29-14-17-8-6-5-7-9-17)21(27)24-19-12-10-18(11-13-19)23-16(3)26/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/t15-,20+/m1/s1
InChIKeyVAVMBAOSOWDZHF-QRWLVFNGSA-N
MW397.48 g/mol
LogP3.92
Rot. Bonds8

About benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 2412972) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID2412972
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namebenzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H27N3O4/c1-4-15(2)20(25-22(28)29-14-17-8-6-5-7-9-17)21(27)24-19-12-10-18(11-13-19)23-16(3)26/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/t15-,20+/m1/s1
InChIKeyVAVMBAOSOWDZHF-QRWLVFNGSA-N
XLogP3.92
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
benzyl N-[(2S,3S)-1-[4-[2-(ethylamino)-2-oxoethoxy]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 32936476
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 30271496
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2S,3S)-1-(4-fluoro-3-nitroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 9207732
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
CID 2093787
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 34596309
benzyl N-[(2S,3S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopentan-2-yl]carbamate
CID 26683428

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate (CID 2412972) is benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VAVMBAOSOWDZHF-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-15(2)20(25-22(28)29-14-17-8-6-5-7-9-17)21(27)24-19-12-10-18(11-13-19)23-16(3)26/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/t15-,20+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 2412972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).