benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate

C21H23N3O4 — CID 26665599

IUPACbenzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCc1nc2cc(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc2o1
InChIInChI=1S/C21H23N3O4/c1-13(2)19(24-21(26)27-12-15-7-5-4-6-8-15)20(25)23-16-9-10-18-17(11-16)22-14(3)28-18/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyQLTOJZUMBDIEPK-IBGZPJMESA-N
MW381.43 g/mol
LogP4.03
Rot. Bonds6

About benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 26665599) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
PubChem CID26665599
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCc1nc2cc(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc2o1
InChIInChI=1S/C21H23N3O4/c1-13(2)19(24-21(26)27-12-15-7-5-4-6-8-15)20(25)23-16-9-10-18-17(11-16)22-14(3)28-18/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyQLTOJZUMBDIEPK-IBGZPJMESA-N
XLogP4.03
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
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benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827
3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride
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benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 34596309
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide
CID 34747353
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate (CID 26665599) is benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate is Cc1nc2cc(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc2o1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is QLTOJZUMBDIEPK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13(2)19(24-21(26)27-12-15-7-5-4-6-8-15)20(25)23-16-9-10-18-17(11-16)22-14(3)28-18/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 381.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 26665599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).