(2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide

C16H22BrN3O3 — CID 26008291

IUPAC(2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)NCC(=O)Nc1ccc(Br)cc1C)C(C)C
InChIInChI=1S/C16H22BrN3O3/c1-9(2)15(19-11(4)21)16(23)18-8-14(22)20-13-6-5-12(17)7-10(13)3/h5-7,9,15H,8H2,1-4H3,(H,18,23)(H,19,21)(H,20,22)/t15-/m1/s1
InChIKeySYTPVFOYHVNFOT-OAHLLOKOSA-N
MW384.27 g/mol
LogP1.97
Rot. Bonds6

About (2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide

(2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 26008291) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
PubChem CID26008291
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Name(2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)NCC(=O)Nc1ccc(Br)cc1C)C(C)C
InChIInChI=1S/C16H22BrN3O3/c1-9(2)15(19-11(4)21)16(23)18-8-14(22)20-13-6-5-12(17)7-10(13)3/h5-7,9,15H,8H2,1-4H3,(H,18,23)(H,19,21)(H,20,22)/t15-/m1/s1
InChIKeySYTPVFOYHVNFOT-OAHLLOKOSA-N
XLogP1.97
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-(4-bromo-2-methylphenyl)propanamide
CID 78768995
2-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methoxypropanamide
CID 120983378
2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
CID 60916925
4-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119269095
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
N-[1-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17490654
3-amino-N-(4-bromo-2-methylphenyl)butanamide;hydrochloride
CID 119682559
N-(4-bromo-2-methylphenyl)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 55485275
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
2-(4-bromo-2-methylanilino)-N-propan-2-ylacetamide
CID 28572367

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide (CID 26008291) is (2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide is CC(=O)N[C@@H](C(=O)NCC(=O)Nc1ccc(Br)cc1C)C(C)C.
What is the InChIKey of (2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is SYTPVFOYHVNFOT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-9(2)15(19-11(4)21)16(23)18-8-14(22)20-13-6-5-12(17)7-10(13)3/h5-7,9,15H,8H2,1-4H3,(H,18,23)(H,19,21)(H,20,22)/t15-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
(2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 384.27 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 26008291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).